Mass,Formula,IUPAC,Common Names,Smiles,exp A (MHz),exp B (MHz),exp C (MHz),defect,kappa,ma mb mc,Molecule ID #,Internal reference,Refs,Add'l refs,Level of theory,calc A (MHz),calc B (MHz),C (MHz),defect,kappa,ma (D),mb (D),mc (D),,,,,,,,
30.025,CH2O,formaldehyde,formaldehyde,C=O,281970.37,38835.42558,34005.73031,0.06,-0.96,,198,Contamination,https://doi.org/10.1063/1.3253107,,,,,,,,,,,,,,,,,,
36.029,H4O2,water dimer,water dimer,O.O,--,6160.5,--,,,,199,Contamination,https://doi.org/10.1063/1.439795,,,,,,,,,,,,,,,,,,
37.040,C3H,cyclopropa-1-yn-3-ylradical,"cyclic-C3H, c-C3H",[CH]1C#C1,44536.821,34016.341,19188.853,0.13,0.17,,1,,http://articles.adsabs.harvard.edu//full/1987ApJ...322L..55Y/L000057.000.html,,,,,,,,,2.4,,,,,,,,,
37.040,C3H,cyclopropa-1-yn-3-ylradical (ve1),"cyclic-C3H, c-C3H (ve1)",[CH]1C#C1,44185.950,33664.210,18810.710,0.42,0.17,,2,This work,,,,,,,,,,2.4,,,,,,,,,
37.040,C3H,cyclopropa-1-yn-3-ylradical (ve2),"cyclic-C3H, c-C3H (ve2)",[CH]1C#C1,44185.950,33825.632,19290.163,-0.18,0.17,,3,This work,,,,,,,,,,2.4,,,,,,,,,
37.040,C3H,cyclopropa-1-yn-3-ylradical (ve3),"cyclic-C3H, c-C3H (ve3)",[CH]1C#C1,44536.821,33872.708,18172.366,1.54,0.19,,4,This work,,,,,,,,,,2.4,,,,,,,,,
38.048,C3H2,cyclopropenylidene,cyclopropenylidene,C1=C=C1,35092.5100,32212.9472,16749.0316,0.08,0.69,,5,,https://doi.org/10.1093/mnras/227.1.19P,,,,,,,,,3.3,,,,,,,,,
38.048,C3H2,cyclopropenylidene  (1v2),cyclopropenylidene  (1v2),C1=C=C1,34969.5414,32012.5190,16708.4501,0.01,0.68,,6,This work,,,,,,,,,,,,,,,,,,,
38.048,C3H2,cyclopropenylidene (1v3),cyclopropenylidene (1v3),C1=C=C1,34999.1360,32224.5784,16757.1320,0.04,0.70,,7,This work,,,,,,,,,,,,,,,,,,,
38.048,C3H2,cyclopropenylidene (1v5),cyclopropenylidene (1v5),C1=C=C1,34946.5441,32261.5599,16779.3081,-0.01,0.70,,8,This work,,,,,,,,,,,,,,,,,,,
38.048,C3H2,cyclopropenylidene (1v5+1v6),cyclopropenylidene (1v5+1v6),C1=C=C1,incomplete,,,,,,9,This work,,,,,,,,,,,,,,,,,,,
38.048,C3H2,cyclopropenylidene (1v6),cyclopropenylidene (1v6),C1=C=C1,34213.8432,31895.5805,16778.1001,-0.49,0.73,,10,This work,,,,,,,,,,,,,,,,,,,
38.048,C3H2,cyclopropenylidene (2v6),cyclopropenylidene (2v6),C1=C=C1,33629.6725,31639.8642,16801.3881,-0.92,0.76,,11,This work,,,,,,,,,,,,,,,,,,,
38.048,C3H2,cyclopropenylidene (3v6),cyclopropenylidene (3v6),C1=C=C1,33111.7350,31373.3090,16827.7420,-1.34,0.79,,12,This work,,,,,,,,,,,,,,,,,,,
38.048,C3H2,cyclopropenylidene (4v6),cyclopropenylidene (4v6),C1=C=C1,incomplete,,,,,,13,This work,,,,,,,,,,,,,,,,,,,
38.048,C3H2,propadienylidene,propadienylidene,C=C=[C],288783.000,10588.639,10203.966,0.05,-1.00,,16,,https://doi.org/10.1016/0009-2614(92)80083-N,http://adsabs.harvard.edu/full/1990ApJ...364L..53V,,,,,,,4.1,,,,,,,,,,
39.036,C2HN,"cyanometh-1,1-diyl",cyanomethyl carbene,[CH]C#N,----,10986.409,----,,,,17,,https://aip.scitation.org/doi/10.1063/1.3671389,,,,,,,,3.0,,,,,,,,,,
39.040,C3H2,cyclopropenylidene (H13CCCH),cyclopropenylidene (H13CCCH),C1=C=C1,34857.1960,31288.4941,16443.0399,0.08,0.61,,14,This work,,,,,,,,,,,,,,,,,,,
39.040,C3H2,cyclopropenylidene (HC13CCH),cyclopropenylidene (HC13CCH),C1=C=C1,33310.5888,32212.4333,16331.2875,0.08,0.87,,15,This work,,,,,,,,,,,,,,,,,,,
40.020,C2O,2-oxoethenylidene,"dicarbonmonoxide, ketenylidene",[C]=C=O,----,11545.597,----,,,,18,,https://pubs.acs.org/doi/pdf/10.1021/ja00206a006,https://aip.scitation.org/doi/pdf/10.1063/1.468881?class=pdf,,,,,,,1.6,,,,,,,,,,
40.044,C2H2N,cyanomethyl radical,cyanomethyl radical,[CH2]C#N,288000.000,2195.799,2178.491,0.07,-1.00,,19,,https://aip.scitation.org/doi/10.1063/1.475154,,,,,,,,3.6,,,,,,,,,,
40.063,C3H4,propyne,"propyne, methyl acetylene",CC#C,157000.000,8545.877,----,,,,20,,"WALTER GORDY AND ROBERT L. COOK, “Microwave Molecular Spectra” (W. West, Ed.), Interscience, New York, 1970.",,,,,,,,0.8,0.0,,,,,,,,,
40.063,C3H4,propyne (ve1),"propyne, methyl acetylene (ve1)",CC#C,155763.126,8508.126,----,,,,21,This work,,,,,,,,,0.8,0.0,,,,,,,,,
40.063,C3H4,propyne (ve2),"propyne, methyl acetylene (ve2)",CC#C,155763.126,8557.505,----,,,,22,This work,,,,,,,,,0.8,0.0,,,,,,,,,
41.028,C2HO,ethenonyl radical,ketenyl radical,O=C=[CH],----,10831.371,----,,,,23,,https://www.sciencedirect.com/science/article/pii/S0009261496011736,https://pubs.acs.org/doi/pdf/10.1021/ja01211a079,,,,,,,,,,,,,,,,,
41.052,C2H3N,methylcyanide,acetonitrile,CC#N,157300.000,9198.899,----,,,,24,,https://www.sciencedirect.com/science/article/abs/pii/0022285266901524,,,,,,,,3.9,,,,,,,,,,
42.036,C2H2O,ethenone,ketene,C=C=O,282071.000,10293.318,9915.904,0.08,-1.00,,25,,https://www.sciencedirect.com/science/article/pii/002228529090146H,https://pubs.acs.org/doi/pdf/10.1021/ja01211a079,,,,,,,1.5,,,,,,,,,,
49.051,C4H,"1,3-butadiynyl radical",butadiynyl radical,[C]#C-C#C,----,4758.656,----,,,,26,,https://doi.org/10.1016/0009-2614(95)00906-K,,,,,,,,0.9,,,,,,,,,,
50.058,C4H2,butatrienylidene,butatrienylidene,C=C=C=[C],280024.000,4503.310,4428.606,0.09,-1.00,,27,,https://doi.org/10.1016/0009-2614(92)80083-N,,,,,,,,4.4,,,,,,,,,,
51.047,C3HN,isocyanoethyne,isocyanoacetylene,C#C[N+]#[C-],----,4967.837,----,,,,28,,https://aip.scitation.org/doi/pdf/10.1063/1.440690?class=pdf,,,,,,,,2.6,,,,,,,,,,
51.047,C3HN,2-propynenitrile,"cyanoacetylene, propiolonitrile",C#CC#N,----,4549.059,----,,,,29,,https://pubs.acs.org/doi/abs/10.1021/ja01157a056,,,,,,,,3.6,,,,,,,,,,
52.031,C3O,"3-oxo-1,2-propadienylidene",tricarbonmonoxide,[C]=C=C=O,----,4810.886,----,,,,30,,https://pubs.acs.org/doi/pdf/10.1021/ja00359a026,https://pubs.acs.org/doi/pdf/10.1021/ja00359a026,,,,,,,2.4,,,,,,,,,,
52.039,C3HN,2-propynenitrile (13C1),"cyanoacetylene, propiolonitrile (13C1)",C#CC#N,----,4530.198,----,,,,210,,https://doi.org/10.1016/0022-2852(77)90281-8,,,,,,,,,,,,,,,,,,
52.039,C3HN,2-propynenitrile (13C2),"cyanoacetylene, propiolonitrile (13C2)",C#CC#N,----,4529.762,----,,,,211,,https://doi.org/10.1016/0022-2852(77)90281-8,,,,,,,,,,,,,,,,,,
52.039,C3HN,2-propynenitrile (13C3),"cyanoacetylene, propiolonitrile (13C3)",C#CC#N,----,4408.443,----,,,,212,,https://doi.org/10.1016/0022-2852(77)90281-8,,,,,,,,,,,,,,,,,,
52.074,C4H4,1-buten-3-yne,vinylacetylene,C=CC#C,50300.158,4744.943,4329.773,0.17,-0.98,,31,,https://doi.org/10.1051/0004-6361:20021849 ,,,,,,,,0.4,,,,,,,,,,
53.039,C3HO,"1,2-pentadien-1-on-3-yl","1,2-pentadien-1-on-3-yl",[CH]=C=C=O,----,4533.265,----,,,,32,,https://www.sciencedirect.com/science/article/pii/S0301010496002650,,,,,,,,2.4,,,,,,,,,,
53.062,C3H3N,isocyanoethene,vinylisocyanide,C=C[N+]#[C-],51479.458,5386.649,4868.940,0.16,-0.98,,33,,https://doi.org/10.1016/0584-8539(70)80287-2,http://zfn.mpdl.mpg.de/data/Reihe_A/30/ZNA-1975-30a-0672.pdf,,,,,,,3.5,0.8,,,,,,,,,
53.062,C3H3N,2-propenenitrile,"acrylonitrile, vinylcyanide",C=CC#N,49850.700,4971.214,4513.829,0.16,-0.98,,34,,https://www.sciencedirect.com/science/article/pii/S0022286011004388,https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6726722/#br0060,,,,,,,3.8,0.7,,,,,,,,,
54.047,C3H2O,2-cyclopropen-1-one,cyclopropenone,C1=CC1=O,32035.580,7824.986,6280.748,0.10,-0.88,,35,This work,https://pubs.acs.org/doi/pdf/10.1021/ja00790a004,,,,,,,,4.4,0.0,,,,,,,,,
54.047,C3H2O,2-propynal,propiolaldehyde,C#CC=O,68026.275,4826.224,4499.592,0.17,-0.99,,36,,https://doi.org/10.1063/1.1730364,,,,,,,,,,,,,,,,,,
54.047,C3H2O,"1,2-propadien-1-one","propadienone, methylene ketene",C=C=C=O,149830.319,4387.046,4258.112,0.12,-1.00,,40,,https://pubs.acs.org/doi/pdf/10.1021/ja00409a016,,,,,,,,2.2,0.8,,,,,,,,,
54.090,C4H6,1-butyne,ethylacetylene,CCC#C,,,,,,,41,,https://doi.org/10.1016/0022-2852(83)90215-1,,,,,,,,0.8,0.2,,,,,,,,,
55.039,C3H2O,2-propynal (13C1),propiolaldehyde (13C1),C#CC=O,68464.000,4805.394,4473.411,0.42,-0.99,,37,This work,,,,,,,,,,,,,,,,,,,
55.039,C3H2O,2-propynal (13C2),propiolaldehyde (13C2),C#CC=O,68423.000,4802.699,4478.843,0.22,-0.99,,38,This work,,,,,,,,,,,,,,,,,,,
55.039,C3H2O,2-propynal (13C3),propiolaldehyde (13C3),C#CC=O,67232.000,4667.410,4360.328,0.11,-0.99,,39,This work,,,,,,,,,,,,,,,,,,,
56.062,C3H4O,2-propenal (syn),"acrolein (syn), acrolein (cis), acrylaldehyde (syn)",C=CC=O,22831.6315,6241.0475,4902.2076,-0.02,-0.85,,42,This work,https://doi.org/10.1021/ja00336a022,https://www.sciencedirect.com/science/article/pii/0009261482800699,,,,,,,2.0,1.6,,,,,,,,,
56.062,C3H4O,2-propenal (anti),"acrolein (anti), acrolein (trans), acrylaldehyde (anti), 2-propenal",C=CC=O,47353.130,4659.500,4242.690,-0.02,-0.98,,43,This work,https://aip.scitation.org/doi/pdf/10.1063/1.1743359?class=pdf,,,,,,,,3.1,0.5,,,,,,,,,
56.062,C3H4O,2-propenal (anti) (ve1),"acrolein (anti), acrolein (trans), acrylaldehyde (anti), 2-propenal",C=CC=O,47545.000,4654.417,4238.118,0.04,-0.98,,47,This work,,,,,,,,,3.1,0.5,,,,,,,,,
56.062,C3H4O,2-propenal (anti) (ve2),"acrolein (anti), acrolein (trans), acrylaldehyde (anti), 2-propenal",C=CC=O,47544.760,4643.446,4231.935,-0.05,-0.98,,48,This work,,,,,,,,,3.1,0.5,,,,,,,,,
57.055,C3H4O,2-propenal (anti) (13C1),"acrolein (anti), acrolein (trans), acrylaldehyde (anti), 2-propenal (13C1)",C=CC=O,47255.232,4520.796,4126.643,-0.02,-0.98,,44,This work,https://doi.org/10.1021/ja00336a022,https://doi.org/10.1063/1.1727291,,,,,,,3.1,0.5,,,,,,,,,
57.055,C3H4O,2-propenal (anti) (13C2),"acrolein (anti), acrolein (trans), acrylaldehyde (anti), 2-propenal (13C2)",C=CC=O,46518.949,4642.440,4221.745,-0.02,-0.98,,45,This work,,,,,,,,,3.1,0.5,,,,,,,,,
57.055,C3H4O,2-propenal (anti) (13C3),"acrolein (anti), acrolein (trans), acrylaldehyde (anti), 2-propenal (13C3)",C=CC=O,46781.044,4644.742,4225.836,-0.02,-0.98,,46,This work,,,,,,,,,3.1,0.5,,,,,,,,,
61.061,C5H,"1,2,3,4-pentatetraene-1,1,5-trienyl radical","1,2,3,4-pentatetraene-1,1,5-trienyl radical",[C]=C=C=C=[CH],----,2395.127,----,,,,50,,https://doi.org/10.1016/0009-2614(95)00906-K,,,,,,,,4.9,,,,,,,,,,
62.069,C5H2,1-ethynyl-1-cyclopropen-2-ylidene,"ethynyl cyclopropenylidene, acetyl cyclopropenylidene",C1=[C](C1)C#C,34638.701,3424.877,3113.639,0.16,-0.98,,51,,https://pubs.acs.org/doi/pdf/10.1021/ja971412j,,,,,,,,2.2,3.0,,,,,,,,,
62.069,C5H2,"1,2-pentadien-4-yn-1-ylidene","1,2-pentadien-4-yn-1-ylidene",[C]=C=CC#C,31819.530,2865.772,2624.480,0.33,-0.98,,52,,https://pubs.acs.org/doi/pdf/10.1021/ja971412j,,,,,,,,4.9,1.8,,,,,,,,,
62.069,C5H2,pentatetraenylidene,pentatetraenylidene,C=C=C=C=[C],277600.000,2304.784,2285.805,0.00,-1.00,,53,,https://pubs.acs.org/doi/pdf/10.1021/ja971412j,,,,,,,,5.6,0.0,,,,,,,,,
63.057,C4HN,"1-cyanocyclopropene-2,2-diyl",cyanocyclopropenylidene,[C]1C=C1C#N,34281.335,3513.373,3183.590,0.16,-0.98,,54,,https://doi.org/10.1086/306851,,,,,,,,3.0,1.8,,,,,,,,,
63.057,C4HN,"cyanopropa-1,2-diene-1,3-diyl","cyanopropa-1,2-diene-1,3-diyl",[CH]=C=[C]-C#N,----,2302.399,----,,,,55,,https://www.sciencedirect.com/science/article/pii/0009261493800957?via%3Dihub,,,,,,,,4.1,,,,,,,,,,
63.057,C4HN,"cyanopropa-1,2-dienylidene",cyanoallenylidene,[C]=C=CC#N,31983.967,2929.916,2679.564,0.31,-0.98,,56,,https://doi.org/10.1063/1.479971,,,,,,,,0.5,2.9,,,,,,,,,
64.042,C4O,"4-oxo-1,2,3-butatrienylidene",tetracarbonmonoxide,[C]=C=C=C=O,----,2351.262,----,,,,57,,https://pubs.acs.org/doi/pdf/10.1021/ja00206a006,https://aip.scitation.org/doi/pdf/10.1063/1.468881?class=pdf,,,,,,,3.0,,,,,,,,,,
64.063,SO2,sulfur dioxide,sulfur dioxide,O=S=O,60778.5612,10317.91538,8799.6536,0.14,-0.94,,196,Contamination,https://doi.org/10.1063/1.555729,,,,,,,,,,,,,,,,,,
64.063,SO2,sulfur dioxide (1v2),sulfur dioxide (1v2),O=S=O,69154.69,10320.28,8783.96,1.26,-0.95,,197,Contamination,https://doi.org/10.1016/0022-2852(64)90060-8,,,,,,,,,,,,,,,,,,
64.085,C5H4,"1,2-pentadien-4-yne","ethynylallene, allenylacetylene",C=C=CC#C,25963.5,2616.3758,2412.5734,-3.15,-0.98,100,58,This work,,,wb97x-d / 6-31+g(d),25677.383,2614.771,2412.687,-3.49,-0.98,0.8,0.0,0.0,,,,,,,,
64.085,C5H4,"1,3-pentadiyne","methyldiacetylene, 1,3-pentadiyne",CC#CC#C,152000.000,2035.747,----,,,,59,,http://adsabs.harvard.edu/full/1984A%26A...137L..20B,,,,,,,,1.2,,,,,,,,,,
64.085,C5H4,"1,3-pentadiyne (ve1)","methyldiacetylene, 1,3-pentadiyne (ve1)",CC#CC#C,152000.000,2036.268,----,,,,60,This work,,,,,,,,,,,,,,,,,,,
65.050,C4HO,"1,2,3-butatrien-1-on-4-yl",allyl ketene radical,[CH]=C=C=C=O,----,2279.914,----,,,,61,,https://aip.scitation.org/doi/pdf/10.1063/1.468370?class=pdf,,,,,,,,1.7,,,,,,,,,,
65.073,C4H3N,3-butynenitrile,propargyl cyanide,C#CCC#N,19820.080,2909.606,2573.212,-2.79,-0.96,,62,,https://www.sciencedirect.com/science/article/pii/002228529090260W?via%3Dihub,,,,,,,,,,,,,,,,,,
65.073,C4H3N,2-butaynenitrile,"methylcyanoacetylene, cyanoprop-1-yne",CC#CC#N,157300.000,2065.739,----,,,,63,,http://adsabs.harvard.edu/full/1984ApJ...276L..25B,,,,,,,,4.5,,,,,,,,,,
65.073,C4H3N,"2,3-butadienenitrile",cyanoallene,C=C=CC#N,25979.066,2689.276,2474.825,-3.17,-0.98,,64,,https://www.sciencedirect.com/science/article/pii/0022286073852238,,,,,,,,4.1,1.3,,,,,,,,,
66.057,C4H2O,"1,2,3-butatrien-1-one","butatrienone, allene ketone, vinylideneketene",C=C=C=C=O,300000.000,2160.736,2146.859,-0.17,-1.00,,65,This work,https://pubs.acs.org/doi/pdf/10.1021/ja00510a045,,,,,,,,2.0,,,,,,,,,,
66.101,C5H6,(E)-3-penten-1-yne,propenyl acetylene (E),CC=CC#C,38453.9,2247.0014,2150.4515,-3.04,-0.99,100,66,This work,,,wb97x-d / 6-31+g(d),38583.848,2240.912,2146.055,-3.13,-0.99,1.1,0.2,0.0,,,,,,,,
66.101,C5H6,(Z)-3-penten-1-yne ,propenyl acetylene (Z),CC=CC#C,11784.8841,3387.9457,2672.3421,-2.94,-0.84,100,67,This work,,,wb97x-d / 6-31+g(d),11924.567,3335.284,2649.075,-3.13,-0.85,0.9,0.0,0.0,,,,,,,,
66.101,C5H6,"1,3-cyclopentadiene",cyclopentadiene,C1C=CC=C1,8426.111,8225.641,4271.438,-3.10,0.90,,68,,https://doi.org/10.1063/1.1742585,,,,,,,,,0.4,,,,,,,,,
67.089,C4H5N,(E)-2-butenenitrile,trans-crotonitrile,CC=CC#N,37996,2297.075,2195.187,-3.09,-0.99,100,69,,https://doi.org/10.1016/0022-2852(71)90044-0,,wb97x-d / 6-31+g(d),38197.218,2291.864,2191.460,-3.13,-0.99,4.9,0.6,0.0,,,,,,,,
67.089,C4H5N,(Z)-2-butenenitrile,cis-crotonitrile,CC=CC#N,11835.16,3524.32,2759.969,-2.99,-0.83,100,70,This work,,,wb97x-d / 6-31+g(d),11947.200,3488.259,2745.806,-3.13,-0.84,3.9,1.6,0.0,,,,,,,,
67.089,C4H5N,1H-pyrrole,"pyrrole, azole",C1=CNC=C1,9130.648,9001.357,4532.120,0.02,0.94,,71,,https://pubs.rsc.org/en/content/articlelanding/1952/jr/jr9520001467#!divAbstract,,,,,,,,1.8,,,,,,,,,,
67.089,C4H5N,1H-pyrrole (1v12),"pyrrole, azole (1v12)",C1=CNC=C1,9108.508,8981.427,4534.081,-0.29,0.94,,72,This work,,,,,,,,,,,,,,,,,,,
67.089,C4H5N,1H-pyrrole (1v16),"pyrrole, azole (1v16)",C1=CNC=C1,9110.360,8988.303,4531.551,-0.17,0.95,,73,This work,,,,,,,,,,,,,,,,,,,
67.089,C4H5N,2-methyl-2-propenenitrile,"methacrylonitrile, isopropene cyanide",CC(=C)C#N,9291.3161,4166.43626,2924.65852,-2.89,-0.61,-,74,,https://doi.org/10.1016/0022-2852(90)90168-P,,,,,,,,3.9,0.3,,,,,,,,,
67.089,C4H5N,3-butenenitrile (cis),allyl cyanide (cis),C=CCC#N,11322.985,3739.3371,2858.5415,-2.99,-0.79,100,75,,https://doi.org/10.1016/0022-2852(91)90018-6,https://www.nrcresearchpress.com/doi/abs/10.1139/p68-122#.Xj4WcxNKgmI,,,,,,,,,,,,,,,,,
67.089,C4H5N,3-butenenitrile (gauche),allyl cyanide (gauche),C=CCC#N,19706.42,2619.8404,2497.5121,-16.20,-0.99,110,76,,https://doi.org/10.1016/0022-2852(91)90018-6,https://www.nrcresearchpress.com/doi/abs/10.1139/p68-122#.Xj4WcxNKgmI,,,,,,,3.3,2.2,,,,,,,,,
67.089,C4H5N,"2,3-butadien-1-imine (anti)","2,3-butadien-1-imine (anti)",C=C=CC=N,34376.5,2364.4369,2246.5594,-3.49,-0.99,100,77,This work,,,wb97x-d / 6-31+g(d),34628.906,2361.378,2244.944,-3.49,-0.99,3.0,1.1,0.0,,,,,,,,
67.089,C4H5N,"2,3-butadien-1-imine (syn)","2,3-butadien-1-imine (syn)",C=C=CC=N,35689,2364.4637,2251.5639,-3.44,-0.99,100,209,This work,,,wb97x-d / 6-31+g(d),36061.91196,2359.776408,2249.269152,-3.49227,-0.99346,1.77,1.867,0,,,,,,,,
68.073,C4H4O,"1,3-butadien-1-one (anti)",vinylketene (anti),C=CC=C=O,39506.2,2392.9274,2256.0055,0.03,-0.99,100,78,,https://www.publish.csiro.au/ch/pdf/CH9792103c,,wb97x-d / 6-31+g(d),40122.779,2375.115,2242.375,0.00,-0.99,1.0,0.5,0.0,,,,,,,,
68.073,C4H4O,"1,4-epoxybuta-1,3-diene","furan, oxole",C1=COC=C1,9447.123,9246.743,4670.825,0.05,0.92,,79,This work,https://pubs.acs.org/doi/pdf/10.1021/j100374a019,,,,,,,,0.7,,,,,,,,,,
68.073,C4H4O,2-butynal,2-butynal,CC#CC=O,56000,2114.6046,2037.781,-0.01,-1.00,100,80,This work,,,wb97x-d / 6-31+g(d),42479.722,2111.232,2036.892,-3.16,-1.00,3.8,1.6,0.0,,,,,,,,
68.073,C4H4O,"2,3-butadienal (anti)","2,3-butadienal (anti)",C=C=CC=O,34773.7,2407.1922,2287.0161,-3.50,-0.99,100,81,This work,,,wb97x-d / 6-31+g(d),35495.433,2397.496,2281.287,-3.50,-0.99,3.9,0.5,0.0,,,,,,,,
68.097,C3S,"3-thioxo-1,2-propadien-1-ylidene",tricarbon monosulfide,[C]=C=C=S,---,4810.889,---,,,,195,Contamination,https://pubs.acs.org/doi/pdf/10.1021/ja00300a002,,,,,,,,,,,,,,,,,,
70.046,C3H2O2,3-oxoprop-2-enal (anti),formylketene (anti),O=CC=C=O,41749.4,2487.5179,2346.5415,0.10,-0.99,100,82,This work,,,wb97x-d / 6-31+g(d),43039.671,2459.332,2326.399,0.00,-0.99,2.4,0.2,0.0,,,,,,,,
70.089,C4H6O,(E)-2-butenal (anti),crotonaldehyde (anti-trans),CC=CC=O,32636.8267,2183.3636,2073.2941,-3.20,-0.99,110,83,,"https://doi.org/10.1246/bcsj.42.2183, https://doi.org/10.1016/0009-2614(69)80196-X",,,,,,,,,,,,,,,,,,
70.089,C4H6O,(Z)-2-butenal (anti),crotonaldehyde (anti-cis),CC=CC=O,16334.04,2719.5796,2364.726,-3.05,-0.95,100,84,This work,,,wb97x-d / 6-31+g(d),16516.149,2696.659,2351.824,-3.12,-0.95,4.2,0.1,0.0,,,,,,,,
73.072,C6H,"1,3,5-hexatriynyl radical",hexatriynyl radical,[C]#CC#CC#C,----,1391.200,----,,,,85,,https://doi.org/10.1016/0009-2614(95)00906-K,,,,,,,,5.5,,,,,,,,,,
74.080,C6H2,hexapentaenylidene,hexapentaenylidene,C=C=C=C=C=[C],268400.000,1348.089,1341.352,0.00,-1.00,,86,,https://doi.org/10.1016/0009-2614(92)80083-N,,,,,,,,6.2,,,,,,,,,,
75.068,C5HN,"isocyanobuta-1,3-diyne",isocyanodiacetylene,C#CC#C[N+]#[C-],----,1401.182,----,,,,87,,https://doi.org/10.1063/1.476515,,,,,,,,3.3,,,,,,,,,,
75.068,C5HN,"2,4-pentadiynenitrile","cyanobutadiyne, cyanodiacetylene",C#CC#CC#N,----,1331.333,----,,,,88,,"A. J. Alexander, H. W. Kroto, and D. R. M. Walton, 1976, J. Mol. Spectrosc. 62, 175",,,,,,,,4.3,,,,,,,,,,
76.053,C5O,"5-oxo-1,2,3,4-pentatetraenylidene",pentacarbonmonoxide,[C]=C=C=C=C=O,----,1366.847,----,,,,89,,https://pubs.acs.org/doi/pdf/10.1021/ja00206a006,https://pubs.acs.org/doi/pdf/10.1021/ja00117a027,,,,,,,3.8,,,,,,,,,,
76.096,C6H4,"(Z)-3-hexene-1,5-diyne","3-hexene-1,5-diyne (cis)",C#CC=CC#C,6955.2978,2621.5146,1900.733,0.44,-0.71,,90,,https://doi.org/10.1021/ja9934908,,,,,,,,,0.4,,,,,,,,,
76.096,C6H4,"ortho-benzyne, o-benzyne","ortho-benzyne, o-benzyne",C1=CC#CC=C1,6989.730,5706.807,3140.374,0.07,0.33,,91,,https://doi.org/10.1016/0009-2614(93)90105-A,,,,,,,,0.0,1.4,0.0,,,,,,,,
76.096,C6H4,"ortho-benzyne, o-benzyne (1v15)","ortho-benzyne, o-benzyne (1v15)",C1=CC#CC=C1,6984.159,5702.207,3141.361,-0.11,0.33,,92,This work,,,,,,,,,0.0,1.4,0.0,,,,,,,,
76.096,C6H4,"ortho-benzyne, o-benzyne (1v16)","ortho-benzyne, o-benzyne (1v16)",C1=CC#CC=C1,6980.193,5703.343,3143.520,-0.24,0.33,,93,This work,,,,,,,,,0.0,1.4,0.0,,,,,,,,
76.096,C6H4,"ortho-benzyne, o-benzyne (2v16)","ortho-benzyne, o-benzyne (2v16)",C1=CC#CC=C1,6970.706,5699.928,3146.641,-0.56,0.34,,94,This work,,,,,,,,,0.0,1.4,0.0,,,,,,,,
76.096,C6H4,"1-hexene-3,5-diyne",vinyldiacetylene,C=CC#CC#C,40397.000,1365.081,1319.543,0.27,-1.00,,95,,https://doi.org/10.1063/1.1893920,,,,,,,,0.8,,,,,,,,,,
76.096,C6H4,"1,2,3-hexatrien-5-yne",ethynylbutatriene,C#CC=C=C=C,19071.01,1534.2157,1418.1802,0.45,-0.99,100,96,This work,,,wb97x-d / cc-pVQZ,18731.650,1539.300,1422.410,0.00,-0.99,0.5,0.1,0.0,,,,,,,,
77.060,C5HO,"2,4-pentadiyn-1-on-1-yl","2,4-pentadiyn-1-on-1-yl",C#CC#C[C]=O,----,1293.605,----,,,,97,,https://aip.scitation.org/doi/pdf/10.1063/1.2126970?class=pdf,,,,,,,,2.2,,,,,,,,,,
77.084,C5H3N,(E)-2-penten-4-ynenitrile,cyanovinylacetylene (trans),C#CC=CC#N,46194.300,1472.154,1426.248,0.11,-1.00,,98,,https://www.sciencedirect.com/science/article/pii/0022285288900896,https://www.sciencedirect.com/science/article/abs/pii/S0022285204000220,,,,,,,3.8,0.6,,,,,,,,,
77.084,C5H3N,(Z)-2-penten-4-ynenitrile,cyanovinylacetylene (cis),C#CC=CC#N,7098.200,2682.598,1943.537,0.44,-0.71,,99,,https://pubs.acs.org/doi/abs/10.1021/ja011195t,https://pubs.acs.org/doi/abs/10.1021/ja011195t,,,,,,,2.4,2.6,,,,,,,,,
77.084,C5H3N,4-penten-2-ynenitrile,vinylcyanoacetylene,C=CC#CC#N,39919.700,1376.634,1329.747,0.28,-1.00,,100,,https://www.sciencedirect.com/science/article/abs/pii/S0022285204000220,,,,,,,,3.9,0.5,,,,,,,,,
77.084,C5H3N,"2,3,4-pentatrienenitrile",cyanobutatriene,C=C=C=CC#N,19145.84,1557.6067,1438.59982,0.44,-0.99,100,101,This work,,,wb97x-d / 6-31+g(d),18834.310,1559.857,1440.551,0.00,-0.99,4.5,1.7,0.0,,,,,,,,
78.068,C5H2O,"1,4-pentadiyn-3-one",diethynyl ketone,C#CC(=O)C#C,6573.7966,2864.6985,1991.704,0.45,-0.62,010,102,This work,,,wb97x-d / 6-31+g(d),6556.977,2856.373,1989.640,0.00,-0.62,0.0,3.5,0.0,,,,,,,,
78.068,C5H2O,"2,4-pentadiynal","2,4-pentadiynal",C#CC#CC=O,55169.809,1340.952,1308.096,0.31,-1.00,,103,,https://doi.org/10.1063/1.4981125,,,,,,,,2.3,1.5,,,,,,,,,
78.072,C4H2N2,but-2-enedinitrile (Z),maleonitrile,N#CC=CC#N,7389.509,2672.5944,1959.5221,0.42,-0.74,,217,,,,,,,,,,,,,,,,,,,,
78.111,C6H6,"(3E)-1,3-hexadien-5-yne (anti)","1,3-hexadien-5-yne (anti-(3E))",C=CC=CC#C,26681.5562,1424.0976,1351.7258,0.06,-0.99,110,104,This work,,,wb97x-d / 6-31+g(d),26833.519,1420.139,1348.757,,,0.7,0.0,0.0,,,,,,,,
78.111,C6H6,"(3Z)-1,3-hexadien-5-yne (anti)","1,3-hexadien-5-yne (anti-(3Z))",C=CC=CC#C,9611.7449,1993.4514,1650.144,0.16,-0.91,110,105,This work,https://pubs.acs.org/doi/10.1021/acs.jpclett.9b00586,,wb97x-d / 6-31+g(d),9889.641,1947.427,1626.704,0.06,-0.92,0.6,0.1,,,,,,,,,
78.111,C6H6,"5-methylene-1,3-cyclopentadiene",fulvene,C=C1C=CC=C1,8186.176,3802.746,2596.437,0.01,-0.57,,106,This work,https://doi.org/10.1063/1.1670085,,,,,,,,0.4,0.0,,,,,,,,,
79.099,C5H5N,"(2E)-2,4-pentadienenitrile (anti)","1-cyano-1,3-butadiene (anti-(2E))",C=CC=CC#N,26241.9186,1443.611,1368.129,0.06,-0.99,110,107,,http://hdl.handle.net/1811/8201,,,,,,,,4.3,1.0,,,,,,,,,
79.099,C5H5N,"(2Z)-2,4-pentadienenitrile (anti)","1-cyano-1,3-butadiene (anti-(2Z))",C=CC=CC#N,9759.111,2039.6876,1686.1779,0.16,-0.91,100,108,This work,,,wb97x-d / 6-31+g(d),10067.986,1981.569,1655.696,0.00,-0.92,3.6,2.2,,,,,,,,,
79.099,C5H5N,azinine,"pyridene, azabenzene",C1=CC=NC=C1,6039.247,5804.910,2959.210,0.04,0.85,,109,,https://pubs.rsc.org/en/content/articlelanding/1956/jr/jr9560001405#!divAbstract,,,,,,,,2.3,,,,,,,,,,
80.084,C5H4O,(E)-2-penten-4-ynal (anti),2-penten-4-ynal (anti-(E)),C#CC=CC=O,32642.8403,1413.3589,1354.54,0.05,-1.00,110,111,This work,,,wb97x-d / 6-31+g(d),32776.640,1410.374,1352.189,0.00,-1.00,3.4,1.2,0.0,,,,,,,,
80.084,C5H4O,(E)-2-penten-4-ynal (syn),2-penten-4-ynal (syn-(E)),C#CC=CC=O,21497.51569,1603.0726,1491.7887,0.01,-0.99,100,112,This work,,,wb97x-d / 6-31+g(d),21565.914,1599.173,1488.776,0.00,-0.99,2.2,2.0,0.0,,,,,,,,
80.084,C5H4O,(Z)-2-penten-4-ynal (anti),2-penten-4-ynal (anti-(Z)),C=CC#CC=O,9804.7391,2021.2513,1674.8703,0.17,-0.91,110,113,This work,,,wb97x-d / cc-pVQZ,9905.480,2006.040,1668.200,0.00,-0.92,3.1,0.8,0.0,,,,,,,,
80.084,C5H4O,"2,4-cyclopentadien-1-one",cyclopentadienone,C1=CC(=O)C=C1,8152.1616,3939.5498,2655.799,0.02,-0.53,100,114,,https://www.sciencedirect.com/science/article/abs/pii/0301010473870053,,,,,,,,3.1,0.0,,,,,,,,,
80.084,C5H4O,"2,4-cyclopentadien-1-one (ve1)",cyclopentadienone (ve1),C1=CC(=O)C=C1,8135.793,3939.619,2657.939,-0.26,-0.53,,119,This work,,,,,,,,,3.1,0.0,,,,,,,,,
80.084,C5H4O,1-penten-4-yn-3-one (anti),ethynyl vinyl ketone (anti),C=CC(=O)C#C,4954.8508,3571.1122,2074.0239,0.16,0.04,110,120,This work,,,wb97x-d / cc-pVQZ,4963.810,3552.980,2070.770,0.00,0.02,0.4,3.4,0.0,,,,,,,,
80.084,C5H4O,4-penten-2-ynal (syn),4-penten-2-ynal (syn),C=CC#CC=O,19297.5587,1428.1091,1330.1552,-0.13,-0.99,110,121,This work,,,wb97x-d / 6-31+g(d),19021.149,1429.798,1329.836,0.00,-0.99,3.3,1.6,0.0,,,,,,,,
80.084,C5H4O,"2,4-cyclopentadien-1-one (ve2)",cyclopentadienone (ve2),C1=CC(=O)C=C1,incomplete,---,---,,,,215,,,,,,,,,,,,,,,,,,,,
80.084,C5H4O,"2,4-cyclopentadien-1-one (ve3)",cyclopentadienone (ve3),C1=CC(=O)C=C1,incomplete,---,---,,,,216,,,,,,,,,,,,,,,,,,,,
80.127,C6H8,"1,3-cyclohexadiene","1,3‐cyclohexadiene",C1CC=CC=C1,5074.020,5062.360,2701.700,-12.37,0.99,,122,,https://doi.org/10.1063/1.1696197,,,,,,,,0.4,,,,,,,,,,
81.077,C5H4O,"2,4-cyclopentadien-1-one (13C1)",cyclopentadienone (13C1),C1=CC(=O)C=C1,8152.588,3921.688,2647.716,0.02,-0.54,,116,This work,,,,,,,,,,,,,,,,,,,
81.077,C5H4O,"2,4-cyclopentadien-1-one (13C2)",cyclopentadienone (13C2),C1=CC(=O)C=C1,7967.554,3939.142,2621.538,1.05,-0.51,,117,This work,,,,,,,,,,,,,,,,,,,
81.077,C5H4O,"2,4-cyclopentadien-1-one (13C3)",cyclopentadienone (13C3),C1=CC(=O)C=C1,8081.799,3880.479,2621.458,0.02,-0.54,,118,This work,,,,,,,,,,,,,,,,,,,
82.100,C5H6O,"(2E)-2,4-pentadienal (syn)","2,4-pentadienal (syn-(2E))",C=CC=CC=O,14022.54,1616.3856,1449.7333,-0.10,-0.97,100,123,This work,,,wb97x-d / 6-31+g(d),14035.678,1614.398,1447.864,0.00,-0.97,2.7,2.1,0.0,,,,,,,,
82.100,C5H6O,"(2E)-2,4-pentadienal (anti)","2,4-pentadienal (anti-(2E))",C=CC=CC=O,28424.6,1343.9124,1283.8144,-0.18,-1.00,100,125,This work,,,wb97x-d / 6-31+g(d),28707.326,1341.431,1281.547,0.00,-1.00,4.2,0.8,0.0,,,,,,,,
82.100,C5H6O,"(2Z)-2,4-pentadienal (anti)","2,4-pentadienal (anti-(2Z))",C=CC=CC=O,15139.288,1597.2462,1445.4908,-0.16,-0.98,100,126,This work,,,wb97x-d / 6-31+g(d),15414.657,1584.786,1437.043,0.00,-0.98,4.2,0.2,0.0,,,,,,,,
82.100,C5H6O,"(3E)-1,3-pentadien-1-one (anti)","1,3-pentadien-1-one (anti-(3E)), trans-propenylketene",CC=CC=C=O,22708.3,1331.6755,1267.6121,-3.08,-0.99,100,127,This work,,,wb97x-d / cc-pVQZ,23123.340,1323.500,1261.630,-3.13,-0.99,1.3,0.7,0.0,,,,,,,,0
82.100,C5H6O,2-cyclopenten-1-one,2-cyclopentenone,C1CC(=O)C=C1,7410.1735,3586.3403,2492.5501,-6.36,-0.56,-,128,This work,https://doi.org/10.1016/S0022-2860(97)00011-2,https://pubs.rsc.org/en/content/articlepdf/1979/f2/f29797500302,,,,,,,3.6,,,,,,,,,,
82.100,C5H6O,3-cyclopenten-1-one,3-cyclopentenone,C1C=CCC1=O,7378.3192,3615.20196,2503.5857,-6.43,-0.54,,131,,https://pubs.rsc.org/en/content/articlepdf/1973/f2/f29736900902,,,,,,,,2.8,,,,,,,,,,
85.083,C7H,"1,2,3,4,5,6-heptahexaene-1,1,7-trienyl radical","1,2,3,4,5,6-heptahexaene-1,1,7-trienyl radical",[C]=C=C=C=C=C=[CH],----,875.484,----,,,,132,,Woon D. E. 1995 CPL 244 45,,,,,,,,5.9,,,,,,,,,,
87.079,C6HN,"cyanoacetylcycloprop-1-ene-2,2-diyl",cyanoacetylcyclopropenylidene,[C]1C=C1C#CC#N,33766.000,1045.907,1014.782,-0.15,-1.00,,133,,https://www.sciencedirect.com/science/article/pii/S0166128009801012?via%3Dihub,,,,,,,,3.3,1.8,,,,,,,,,
87.079,C6HN,"2,4-cyanopentadiyne-2,2-diyl","2,4-cyanopentadiyne-2,2-diyl",C#CC#C[C]=C=[N],----,841.307,----,,,,134,,https://iopscience.iop.org/article/10.1086/309321/fulltext/,,,,,,,,4.8,,,,,,,,,,
88.063,C6O,"6-oxo-1,2,3,4,5-hexapentaenylidene",hexacarbonmonoxide,[C]=C=C=C=C=C=O,----,849.757,----,,,,135,,https://pubs.acs.org/doi/pdf/10.1021/ja00206a006,https://aip.scitation.org/doi/pdf/10.1063/1.468881?class=pdf,,,,,,,4.9,,,,,,,,,,
88.106,C7H4,"1,2-heptadiene-4,6-diyne",allenyldiacetylene,C=C=CC#CC#C,15654.0157,947.9068,898.2994,-2.84,-0.99,110,136,This work,,,wb97x-d / 6-31+g(d),15433.635,946.087,896.971,-3.49,-0.99,1.2,0.2,0.0,,,,,,,,
88.106,C7H4,"1,3,5-heptatriyne",methyltriacetylene,CC#CC#CC#C,157000.000,778.245,----,,,,137,,CDMS,,,,,,,,1.5,,,,,,,,,,
89.071,C6HO,"1-hexene-3,5-diyn-1-on-2-yl radical","1-hexene-3,5-diyn-1-on-2-yl radical",C#CC#C[C]=C=O,----,819.768,----,,,,138,,https://aip.scitation.org/doi/pdf/10.1063/1.2126970?class=pdf,,,,,,,,2.1,,,,,,,,,,
89.094,C6H3N,"4,5-hexadien-2-ynenitrile","cyanoacetylene allene, allyl cyanoacetylene",C=C=CC#CC#N,15351.8931,954.3432,903.0755,-2.86,-0.99,110,139,This work,,,wb97x-d / 6-31+g(d),15070.957,955.317,903.984,-3.49,-0.99,5.5,0.7,0.0,,,,,,,,
90.122,C7H4,"1,2,3,4-heptatetraen-6-yne","1,2,3,4-heptatetraen-6-yne",C=C=C=C=CC#C,16995.6,935.4254,891.6612,-3.22,-0.99,100,140,This work,,,wb97x-d / 6-31+g(d),16979.233,933.183,890.000,-3.49,-0.99,1.0,0.1,0.0,,,,,,,,
90.122,C7H6,"(4Z)-1,2,4-heptatrien-6-yne (anti)","1,2,4-heptatrien-6-yne (anti-(4Z))",C=C=CC=CC#C,8959.174,1183.2886,1052.2658,-3.23,-0.97,100,141,This work,,,wb97x-d / cc-pVQZ,9102.570,1170.310,1044.460,-3.49,-0.97,0.9,0.1,0.0,,,,,,,,
90.122,C7H6,"1-ethynyl-1,3-cyclopentadiene","1-ethynyl-1,3-cyclopentadiene",C#CC1=CC=CC1,8374.1175,1879.204,1549.12,-3.05,-0.90,110,142,This work,,,wb97x-d / 6-31+g(d),8415.646,1877.412,1549.709,-3.13,-0.90,0.7,0.4,0.0,,,,,,,,
90.122,C7H6,"5-ethynyl-1,3-cyclopentadiene","5-ethynyl-1,3-cyclopentadiene",C#CC1=CCC=C1,8262.3703,1876.2498,1543.1958,-3.03,-0.90,110,143,This work,,,wb97x-d / 6-31+g(d),8292.941,1875.205,1543.966,-3.12,-0.90,1.1,0.4,0.0,,,,,,,,
90.122,C7H6,"5-ethenylidene-1,3-cyclopentadiene",fulvenallene,C=C=C1C=CC=C1,8180.792,1886.671,1549.1147,-3.41,-0.90,100,144,This work,,,wb97x-d / 6-31+g(d),8205.029,1889.542,1552.341,-3.50,-0.90,1.0,0.0,0.0,,,,,,,,
90.122,C7H6,"5-ethenylidene-1,3-cyclopentadiene (1v22)",fulvenallene (1v22),C=C=C1C=CC=C1,8142.845,1888.560,1550.655,-3.75,-0.90,,145,This work,,,,,,,,,0.7,0.0,,,,,,,,,
91.110,C6H5N,"1,3-cyclopentadiene-1-carbonitrile","1-cyano-1,3-cyclopentadiene",C1C=CC=C1C#N,8235.657,1902.0718,1559.6502,-3.03,-0.90,100,146,,https://doi.org/10.1246/bcsj.60.3903,,,,,,,,4.4,0.8,,,,,,,,,
91.110,C6H5N,"2,4-cyclopentadiene-1-carbonitrile","1-cyano-2,4-cyclopentadiene",C1=CC(C=C1)C#N,8352.9765,1904.2514,1565.3659,-3.05,-0.90,100,147,,https://doi.org/10.1246/bcsj.60.3903,,,,,,,,4.2,0.3,,,,,,,,,
93.102,C6H5O,λ1-oxidanylbenzene,phenoxy radical,C1=CC=C(C=C1)[O],5488.0,2793.0,1850.9,0.01,-0.48,,148,,,,,,,,,,,,,,,,,,,,
94.110,C6H6O,"(2E)-2,4,5-hexatrienal (anti)","2,4,5-hexatrienal (anti-(2E))",C=C=CC=CC=O,20669,872.2275,841.9479,-3.61,-1.00,100,124,This work,,,wb97x-d / 6-31+g(d),20823.341,870.803,840.705,-3.49,-1.00,4.8,0.6,0.0,,,,,,,,
94.110,C6H6O,"(2E)-2,4,5-hexatrienal (anti) (ve1)","2,4,5-hexatrienal (anti-(2E)) (ve1)",C=C=CC=CC=O,20669,874.2046,843.1937,-3.19,-1.00,,149,This work,,,,,,,,,,,,,,,,,,,
94.110,C6H6O,4-methylidene-2-cyclopenten-1-one,4-methylidene-2-cyclopenten-1-one,C=C1CC(=O)C=C1,6609.3837,2164.2983,1647.9694,-3.30,-0.79,110,150,This work,,,wb97x-d / 6-31+g(d),6622.053,2166.572,1649.233,-3.15,-0.79,3.7,0.9,0.0,,,,,,,,
94.110,C6H6O,"2,4-cyclohexadien-1-one","2,4-cyclohexadienone",C1C=CC=CC1=O,5163.3374,2696.3885,1793.0607,-3.45,-0.46,110,151,This work,,,wb97x-d / 6-31+g(d),5187.558,2694.276,1792.470,-3.05,-0.47,3.9,0.5,0.0,,,,,,,,
94.110,C6H6O,"2,5-cyclohexadien-1-one","2,5-cyclohexadienone",O=C1C=CCC=C1,5220.705,2675.3198,1788.5727,-3.15,-0.48,100,159,This work,,,wb97x-d / cc-pVQZ,5231.790,2678.010,1790.460,-3.05,-0.48,4.5,0.0,0.0,,,,,,,,
94.110,C6H6O,"2,5-cyclohexadien-1-one (1v20)","2,5-cyclohexadienone (1v20)",O=C1C=CCC=C1,5213.998,2674.269,1788.780,-3.38,-0.48,,164,This work,,,,,,,,,,,,,,,,,,,
94.110,C6H6O,"2,5-cyclohexadien-1-one (1v22)","2,5-cyclohexadienone (1v22)",O=C1C=CCC=C1,5208.048,2677.756,1790.219,-3.47,-0.48,,165,This work,,,,,,,,,,,,,,,,,,,
94.110,C6H6O,benzenol,"phenol, hydroxybenzene",C1=CC=C(C=C1)O,5650.494,2619.2323,1789.852,-0.03,-0.57,,185,,https://pubs.acs.org/doi/pdf/10.1021/jp902555q,Holger,,,,,,,0.0,1.4,,,,,,,,,
95.103,C6H6O,"2,4-cyclohexadien-1-one (13C1)","2,4-cyclohexadienone (13C1)",C1C=CC=CC1=O,5080.701,2695.291,1782.520,-3.46,-0.45,,153,This work,,,,,,,,,,,,,,,,,,,
95.103,C6H6O,"2,4-cyclohexadien-1-one (13C2)","2,4-cyclohexadienone (13C2)",C1C=CC=CC1=O,5081.388,2679.797,1775.794,-3.45,-0.45,,154,This work,,,,,,,,,,,,,,,,,,,
95.103,C6H6O,"2,4-cyclohexadien-1-one (13C3)","2,4-cyclohexadienone (13C3)",C1C=CC=CC1=O,5163.342,2648.072,1771.581,-3.46,-0.48,,155,This work,,,,,,,,,,,,,,,,,,,
95.103,C6H6O,"2,4-cyclohexadien-1-one (13C4)","2,4-cyclohexadienone (13C4)",C1C=CC=CC1=O,5094.866,2673.920,1774.858,-3.45,-0.46,,156,This work,,,,,,,,,,,,,,,,,,,
95.103,C6H6O,"2,4-cyclohexadien-1-one (13C5)","2,4-cyclohexadienone (13C5)",C1C=CC=CC1=O,5077.412,2695.604,1782.275,-3.46,-0.45,,157,This work,,,,,,,,,,,,,,,,,,,
95.103,C6H6O,"2,4-cyclohexadien-1-one (13C6)","2,4-cyclohexadienone (13C6)",C1C=CC=CC1=O,5163.608,2681.311,1786.417,-3.45,-0.47,,158,This work,,,,,,,,,,,,,,,,,,,
95.103,C6H6O,"2,5-cyclohexadien-1-one (13C1)","2,5-cyclohexadienone (13C1)",O=C1C=CCC=C1,5220.705,2660.222,1781.842,-3.15,-0.49,,160,This work,,,,,,,,,,,,,,,,,,,
95.103,C6H6O,"2,5-cyclohexadien-1-one (13C2)","2,5-cyclohexadienone (13C2)",O=C1C=CCC=C1,5137.529,2674.359,1778.287,-3.15,-0.47,,161,This work,,,,,,,,,,,,,,,,,,,
95.103,C6H6O,"2,5-cyclohexadien-1-one (13C3)","2,5-cyclohexadienone (13C3)",O=C1C=CCC=C1,5138.703,2658.938,1771.587,-3.15,-0.47,,162,This work,,,,,,,,,,,,,,,,,,,
95.103,C6H6O,"2,5-cyclohexadien-1-one (13C4)","2,5-cyclohexadienone (13C4)",O=C1C=CCC=C1,5220.705,2626.395,1766.508,-3.14,-0.50,,163,This work,,,,,,,,,,,,,,,,,,,
96.083,C5H4O2,2-pyranone,"2H-pyran-2-one, alpha-pyrone",C1=CC(=O)OC=C1,5677.627,2882.242,1912.132,-0.05,-0.48,,166,This work,https://pubs.acs.org/doi/abs/10.1021/jp902555q,,,,,,,,4.3,0.9,,,,,,,,,
99.089,C7HN,"2,4,6-heptatriynenitrile",cyanohexatriyne,C#CC#CC#CC#N,----,564.001,----,,,,167,,P. Botschwina (1997) unpublished,,,,,,,,4.8,,,,,,,,,,
99.089,C7HN,"isocyano-1,3,5-hexatriyne",isocyanotriacetylene,C#CC#CC#C[N+]#[C-],----,582.520,----,,,,168,,https://doi.org/10.1063/1.476515,,,,,,,,3.5,,,,,,,,,,
100.074,C7O,"7-oxo-1,2,3,4,5,6-heptahexaenylidene",heptacarbonmonoxide,[C]=C=C=C=C=C=C=O,----,572.941,----,,,,169,,https://pubs.acs.org/doi/pdf/10.1021/ja00117a027,,,,,,,,5.0,,,,,,,,,,
100.117,C8H4,"1-octene-3,5,7-triyne",vinyltriacetylene,C=CC#CC#CC#C,36352.000,570.604,561.539,0.40,-1.00,,170,,https://doi.org/10.1063/1.1893920,,,,,,,,1.1,,,,,,,,,,
101.082,C7HO,"2,4,6-heptatriyn-1-on-1-yl","hepta-2,4,6-triyn-1-on-1-yl",C#CC#CC#C[C]=O,----,549.205,----,,,,171,,https://aip.scitation.org/doi/pdf/10.1063/1.2126970?class=pdf,,,,,,,,2.2,,,,,,,,,,
102.090,C7H2O,"2,4,6-heptatriynal","2,4,6-helptatriynal",C#CC#CC#CC=O,48900,557.211271,550.781299,0.25,-1.00,100,213,,https://doi.org/10.1063/1.4981125,,,,,,,,,,,,,,,,,,
102.133,C8H6,ethynylbenzene,phenylacetylene,C#CC1=CC=CC=C1,5680.344,1529.741,1204.956,0.08,-0.85,,172,,https://pubs.rsc.org/en/Content/ArticleLanding/F2/1975/F29757100504#!divAbstract,,,,,,,,0.7,0.0,,,,,,,,,
102.133,C8H6,ethynylbenzene (1v16) ,phenylacetylene (1v16),C#CC1=CC=CC=C1,5674.818,1529.995,1205.643,-0.19,-0.85,,173,This work,,,,,,,,,0.7,0.0,,,,,,,,,
102.133,C8H6,ethynylbenzene (1v23),phenylacetylene (1v23),C#CC1=CC=CC=C1,5665.510,1530.352,1205.920,-0.36,-0.85,,174,This work,,,,,,,,,0.7,0.0,,,,,,,,,
102.133,C8H6,ethynylbenzene (2v23),phenylacetylene (2v23),C#CC1=CC=CC=C1,5651.694,1530.981,1206.860,-0.77,-0.85,,175,This work,,,,,,,,,0.7,0.0,,,,,,,,,
103.121,C7H5N,benzonitrile,cyanobenzene,C1=CC=C(C=C1)C#N,5655.265,1546.876,1214.404,0.08,-0.85,,176,,https://www.sciencedirect.com/science/article/pii/S0022285207002676?via%3Dihub,,,,,,,,4.5,,,,,,,,,,
103.121,C7H5N,benzonitrile (1v12),cyanobenzene (1v12),C1=CC=C(C=C1)C#N,5655.599,1546.912,1213.899,0.27,-0.85,,177,This work,,,,,,,,,4.5,,,,,,,,,,
103.121,C7H5N,benzonitrile (1v15),cyanobenzene (1v15),C1=CC=C(C=C1)C#N,5649.915,1547.145,1215.109,-0.19,-0.85,,178,This work,,,,,,,,,4.5,,,,,,,,,,
103.121,C7H5N,benzonitrile (1v21),cyanobenzene (1v21),C1=CC=C(C=C1)C#N,5643.733,1547.385,1215.350,-0.32,-0.85,,179,This work,,,,,,,,,4.5,,,,,,,,,,
103.121,C7H5N,isocyanobenzene,phenylisocyanide,[C-]#[N+]C1=CC=CC=C1,5659.519,1639.776,1271.154,0.08,-0.83,,180,,https://www.degruyter.com/downloadpdf/j/zna.1986.41.issue-11/zna-1986-1106/zna-1986-1106.pdf,https://www.degruyter.com/downloadpdf/j/zna.1986.41.issue-11/zna-1986-1106/zna-1986-1106.pdf,,,,,,,4.0,,,,,,,,,,
106.121,C7H6O,4-ethenylidene-2-cyclopenten-1-one,4-vinylidenecyclopentenone,C=C=C1C=CC(=O)C1,6282.0295,1252.9418,1059.3183,-6.72,-0.93,110,181,This work,,,wb97x-d / 6-31+g(d),6299.324,1253.195,1059.801,-6.64,-0.93,3.9,1.2,0.0,,,,,,,,
106.121,C7H6O,"4-methylidene-2,5-cyclohexadien-1-one",p-quinomethane,C=C1C=CC(=O)C=C1,5246.596,1643.1604,1251.7886,-0.16,-0.80,100,182,This work,,,wb97x-d / cc-pVQZ,5251.040,1645.630,1252.960,0.00,-0.80,4.5,0.0,0.0,,,,,,,,
106.121,C7H6O,"6-methylidene-2,4-cyclohexadien-1-one",o-quinomethane,C=C1C=CC=CC1=O,3291.1052,2392.971,1386.3963,-0.23,0.06,110,183,This work,,,wb97x-d / cc-pVQZ,3307.960,2396.740,1389.790,0.00,0.05,2.4,2.3,0.0,,,,,,,,
106.121,C7H6O,benzaldehyde,benzaldehyde,C1=CC=C(C=C1)C=O,5234.364,1564.273,1204.683,-0.11,-0.82,,184,This work,https://pubs.rsc.org/en/content/articlehtml/2005/cp/b501041a,,,,,,,,2.9,1.2,,,,,,,,,
106.121,C7H6O,"2,4,6-cycloheptatrien-1-one",tropone,C1=CC=CC(=O)C=C1,3712.3567,2027.6552,1313.1443,-0.52,-0.40,100,186,,https://www.sciencedirect.com/science/article/abs/pii/0022285274901738,,,,,,,,,,,,,,,,,,
112.085,C8O,"8-oxo-1,2,3,4,5,6,7-octaheptaenylidene",octacarbonmonoxide,[C]=C=C=C=C=C=C=C=O,----,400.642,----,,,,188,,https://aip.scitation.org/doi/pdf/10.1063/1.468881?class=pdf,,,,,,,,5.0,,,,,,,,,,
117.147,C8H7N,2-phenylacetonitrile,benzylcyanide,C1=CC=C(C=C1)CC#N,4346.815,1057.373,856.642,-4.27,-0.88,,187,,https://www.sciencedirect.com/science/article/pii/002228609187047L,,,,,,,,,,,,,,,,,,
123.111,C9HN,"2,4,6,8-nonatetraynenitrile",cyanooctatetrayne,C#CC#CC#CC#CC#N,----,290.518,----,,,,189,,P. Botschwina (1997) unpublished,,,,,,,,5.2,,,,,,,,,,
124.095,C9O,"9-oxo-1,2,3,4,5,6,7,8-nonaoctaenylidene",nonacarbonmonoxide,[C]=C=C=C=C=C=C=C=C=O,----,293.736,----,,,,190,,https://pubs.acs.org/doi/pdf/10.1021/ja00117a027,,,,,,,,5.0,,,,,,,,,,
126.154,C10H6,"1,3-butadiynylbenzene",phenyldiacetylene,C#CC#CC1=CC=CC=C1,5672.6028,571.685,519.2443,0.19,-0.98,100,191,This work,,,wb97x-d / 6-31+g(d),5696.752,571.411,519.320,0.00,-0.98,1.1,0.0,0.0,,,,,,,,
127.142,C9H5N,3-phenyl-2-propynenitrile,3-phenylpropiolonitrile,C1=CC=C(C=C1)C#CC#N,5659.71,569.5818,517.4046,0.18,-0.98,100,192,,https://dx.doi.org/10.15278/isms.2019.WG06,,wb97x-d / 6-31+g(d),5681.353,569.414,517.543,0.00,-0.98,5.9,0.0,0.0,,,,,,,,
147.132,C11HN,"2,4,6,8,10-undecapentaynenitrile",cyanodecapentayne,C#CC#CC#CC#CC#CC#N,----,169.063,----,,,,193,,P. Botschwina (1997) unpublished,,,,,,,,5.5,,,,,,,,,,
150.175,C12H6,"1,3,5-hexatriynylbenzene",phenyltriacetylene,C#CC#CC#CC1=CC=CC=C1,5665.971,274.4918,261.8004,0.06,-1.00,100,194,This work,,,wb97x-d / 6-31+g(d),5692.573,274.081,261.491,0.00,-1.00,1.5,0.0,0.0,,,,,,,,
-,-,Unknown,Unknown,-,4825.52,572.909,524.1873,-22.74,-0.98,100,200,This work,,,,,,,,,,,,,,,,,,,
-,-,Unknown,Unknown,-,3702.002,605.4946,569.0357,-83.04,-0.98,100,201,This work,,,,,,,,,,,,,,,,,,,
-,-,Unknown,Unknown,-,2774.3824,1290.5666,881.026,-0.13,-0.57,110,202,This work,,,,,,,,,,,,,,,,,,,
-,-,Unknown,Unknown,-,4325.1802,1584.2541,1286.6191,-43.05,-0.80,100,203,This work,,,,,,,,,,,,,,,,,,,
-,-,Unknown,Unknown,-,3414.0588,1935.3531,1312.4851,-24.10,-0.41,110,204,This work,,,,,,,,,,,,,,,,,,,
-,-,Unknown,Unknown,-,3917.1283,2054.6674,1543.3986,-47.54,-0.57,111,205,This work,,,,,,,,,,,,,,,,,,,
-,-,Unknown,Unknown,-,8365.0723,2279.1881,1796.934,-0.91,-0.85,110,206,This work,,,,,,,,,,,,,,,,,,,
-,-,Unknown,Unknown,-,32719,2604.1471,2418.6761,-0.56,-0.99,100,207,This work,,,,,,,,,,,,,,,,,,,
-,-,Unknown,Unknown,-,59000,3474.4847,3276.4144,0.23,-0.99,100,208,This work,,,,,,,,,,,,,,,,,,,
-,-,Unknown,Unknown,-,--,1310.179285,--,,,,214,This work,,,,,,,,,,,,,,,,,,,