Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Bond type | Species | Name | Angle | Comment |
---|---|---|---|---|
aCCO | C2H4O | Ethylene oxide | 59.20 | from symmetry |
aCCO | C3H6O | Oxetane | 91.80 | |
aCCO | C3H6O2 | 1,3-Dioxolane | 101.00 | |
aCCO | C4H8O2 | 1,3-Dioxolane, 2-methyl- | 105.20 | |
aCCO | CH3CH(CH3)ONO | Isopropyl nitrite | 107.60 | assumed |
aCCO | C4H10O | Propane, 2-methoxy- | 107.70 | |
aCCO | CH3CH2OH | Ethanol | 107.80 | |
aCCO | C2H6O2 | 1,2-Ethanediol | 107.80 | !assumed |
aCCO | C3H8O2 | 1,3-Propanediol | 108.00 | to O with H that hydrogen bonds to other O |
aC=CO | C3H3NO | Oxazole | 108.10 | |
aCCO | C3H8O2 | Propylene glycol | 108.10 | |
aCCO | CH3OC2H5 | Ethane, methoxy- | 108.15 | |
aCCO | C4H8O2 | Ethyl acetate | 108.20 | |
aCCO | C4H2O3 | Maleic Anhydride | 108.20 | |
aCCO | C4H10O | Ethoxy ethane | 108.40 | |
aC=CO | C3H2O3 | vinylene carbonate | 108.67 | |
aCCO | C4H10O | Methyl propyl ether | 108.80 | |
aCCO | C4H8O2 | 1,3-Dioxane | 109.20 | |
aCCO | C2H5NO3 | Nitric acid, ethyl ester | 109.47 | !assumed |
aCCO | CH3CH(NH2)COOH | Alanine | 110.30 | |
aCCO | CH3COOH | Acetic acid | 110.60 | |
aC=CO | C3H3NO | Isoxazole | 110.60 | |
aC=CO | C4H4O | Furan | 110.70 | |
aC=CO | C4H5NO | Isoxazole, 5-methyl- | 110.70 | !assumed |
aC=CO | C4H5NO | 3-Methylisoxazole | 110.70 | !assumed |
aCCO | C4H8O2 | 1,3-Dioxolane, 2-methyl- | 110.90 | to methyl |
aCCO | CF3COOH | trifluoroacetic acid | 111.10 | |
aCCO | HOCH2COOH | Hydroxyacetic acid | 111.30 | |
aCCO | H2NCH2COOH | Glycine | 111.50 | |
aCCO | C3H6O | 2-Propen-1-ol | 111.80 | |
aCCO | C4H8O2 | Ethyl acetate | 111.90 | dependent |
aCCO | C5H10O | 2H-Pyran, tetrahydro- | 112.00 | |
aCCO | C3H8O2 | 1,3-Propanediol | 112.00 | to O receiving the H bond |
aCCO | HOCH2COOH | Hydroxyacetic acid | 112.60 | |
aCCO | C4H10O2 | Ethane, 1,2-dimethoxy- | 113.20 | |
aCCO | C4H10O | Propane, 2-methoxy- | 113.70 | |
aCCO | C3H5ClO | Oxirane, (chloromethyl)- | 114.00 | |
aCCO | CH3CH2O | Ethoxy radical | 114.40 | |
aCCO | C4H5NO | Isoxazole, 5-methyl- | 116.00 | !assumed |
aC=CO | CH2CHOCHCH2 | Vinyl ether | 119.00 | |
aCC=O | C4H6O2 | 2,3-Butanedione | 120.30 | |
aCC=O | C5H10O | 2-Butanone, 3-methyl- | 120.80 | |
aCC=O | C2H2O2 | Ethanedial | 121.20 | |
aCC=O | C5H8O | Methyl cyclopropyl ketone | 121.80 | !average |
aCC=O | CH3COCH3 | Acetone | 122.00 | |
aCC=O | CH3CONH2 | Acetamide | 122.90 | derived from aCCN and aNC=O |
aCC=O | CH3COCH2CH3 | 2-Butanone | 122.90 | central carbons |
aCC=O | C2H2O4 | Oxalic Acid | 123.10 | |
aCC=O | CHOCHCHCH3 | 2-Butenal | 123.28 | !assumed |
aCC=O | CHOCH(CH3)CH3 | Propanal, 2-methyl- | 123.30 | |
aCC=O | CH2ClCHO | chloroacetaldehyde | 123.30 | |
aC=CO | C5H8O | 2H-Pyran, 3,4-dihydro- | 123.40 | !assumed |
aCC=O | CH2CHCHO | Acrolein | 123.90 | |
aCC=O | CH3CHO | Acetaldehyde | 123.90 | |
aCC=O | C4H8O2 | Ethyl acetate | 124.10 | |
aCC=O | HCCCHO | 2-propynal | 124.20 | |
aCC=O | HOCH2COOH | Hydroxyacetic acid | 124.20 | |
aCC=O | ClCOClCO | Oxalyl chloride | 124.20 | |
aCC=O | CH2CHCHO | Acrolein | 124.30 | |
aCC=O | CH3CH2CHO | Propanal | 124.40 | |
aCC=O | C6H12O | hexanal | 124.58 | |
aCC=O | C5H4O2 | 4-Cyclopentene-1,3-dione | 124.90 | |
aCC=O | H2NCH2COOH | Glycine | 125.00 | |
aCC=O | CH3CH(NH2)COOH | Alanine | 125.60 | |
aC=CO | CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 125.80 | |
aCCO | CH2CHOH | ethenol | 126.20 | |
aCC=O | CH3COOH | Acetic acid | 126.60 | |
aCC=O | CF3COOH | trifluoroacetic acid | 126.80 | |
aCC=O | CH3COF | Acetyl fluoride | 128.35 | |
aCC=O | C4H2O3 | Maleic Anhydride | 129.20 | |
aCC=O | C3H4O | Cyclopropanone | 147.70 | by symmetry |
aC=C=O | C3O2 | Carbon suboxide | 179.20 | crystal structure |
aC=C=O | C3H4O | Methylketene | 180.00 | |
Average | 117.42 | ±15.13 | ||
Min | 59.20 | |||
Max | 180.00 |