Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CONH2 | Acetamide | 122.9 | 123.2 | -0.3 |
CH3CH2OH | Ethanol | 107.8 | 107.4 | 0.4 |
CH3COOH | Acetic acid | 126.6 | 124.9 | 1.7 |
CH3COOH | Acetic acid | 110.6 | 112.5 | -1.9 |
CH3CHO | Acetaldehyde | 123.9 | 124.5 | -0.6 |
C2H4O | Ethylene oxide | 59.2 | 59.2 | 0.0 |
CF3COOH | trifluoroacetic acid | 126.8 | 123.9 | 2.9 |
CF3COOH | trifluoroacetic acid | 111.1 | 109.7 | 1.4 |
HOCH2COOH | Hydroxyacetic acid | 112.6 | 112.4 | 0.2 |
HOCH2COOH | Hydroxyacetic acid | 124.2 | 123.7 | 0.5 |
HOCH2COOH | Hydroxyacetic acid | 111.3 | 110.9 | 0.4 |
ClCOClCO | Oxalyl chloride | 124.2 | 123.4 | 0.8 |
CH2CHCHO | Acrolein | 123.9 | 123.8 | 0.1 |
CH2CHCHO | Acrolein | 124.3 | 123.8 | 0.5 |
C3H6O | 2-Propen-1-ol | 111.8 | 107.6 | 4.2 |
CH2ClCHO | chloroacetaldehyde | 123.3 | 121.4 | 1.9 |
C2H2O2 | Ethanedial | 121.2 | 121.1 | 0.1 |
CH3CH2CHO | Propanal | 124.4 | 124.0 | 0.4 |
C4H8O2 | Ethyl acetate | 124.1 | 125.7 | -1.6 |
C4H8O2 | Ethyl acetate | 111.9 | 110.8 | 1.1 |
C4H8O2 | Ethyl acetate | 108.2 | 106.9 | 1.3 |
C2H2O4 | Oxalic Acid | 123.1 | 121.0 | 2.1 |
C3H3NO | Oxazole | 108.1 | 108.0 | 0.1 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
C4H8O2 | 1,3-Dioxane | 109.2 | 109.9 | -0.7 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 108.0 | 0.2 |
CH2CHOH | ethenol | 126.2 | 126.7 | -0.5 |
CH3COF | Acetyl fluoride | 128.4 | 129.0 | -0.6 |
C3H2O3 | vinylene carbonate | 108.7 | 108.7 | -0.0 |
CH3CH2O | Ethoxy radical | 114.4 | 114.1 | 0.3 |
C3H4O | Cyclopropanone | 147.7 | 147.4 | 0.3 |
CCSD/6-31G* for aCCO
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3COOH | Acetic acid | -1.9 |
Most positive difference | C3H6O | 2-Propen-1-ol | 4.2 |