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 |
aCCO | C3H8O2 | Propylene glycol | 108.10 | |
aCCO | CH3OC2H5 | Ethane, methoxy- | 108.15 | |
aCCO | C4H2O3 | Maleic Anhydride | 108.20 | |
aCCO | C4H8O2 | Ethyl acetate | 108.20 | |
aCCO | C4H10O | Ethoxy ethane | 108.40 | |
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 | |
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 |
aCCO | CH2CHOH | ethenol | 126.20 | |
Average | 108.47 | ±10.10 | ||
Min | 59.20 | |||
Max | 126.20 |