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 |
---|---|---|---|---|
C2H4O | Ethylene oxide | 59.2 | 59.3 | -0.1 |
HOCH2COOH | Hydroxyacetic acid | 112.6 | 112.2 | 0.4 |
HOCH2COOH | Hydroxyacetic acid | 124.2 | 123.8 | 0.4 |
HOCH2COOH | Hydroxyacetic acid | 111.3 | 111.2 | 0.1 |
CH2CHCHO | Acrolein | 123.9 | 124.0 | -0.1 |
CH2CHCHO | Acrolein | 124.3 | 124.0 | 0.3 |
C3H6O | 2-Propen-1-ol | 111.8 | 107.8 | 4.0 |
C2H2O2 | Ethanedial | 121.2 | 121.3 | -0.1 |
C4H2O3 | Maleic Anhydride | 129.2 | 129.7 | -0.5 |
C4H2O3 | Maleic Anhydride | 108.2 | 107.8 | 0.4 |
CH3CH2CHO | Propanal | 124.4 | 124.5 | -0.1 |
C4H8O2 | Ethyl acetate | 124.1 | 125.6 | -1.5 |
C4H8O2 | Ethyl acetate | 111.9 | 111.0 | 0.9 |
C4H8O2 | Ethyl acetate | 108.2 | 107.1 | 1.1 |
C3H3NO | Oxazole | 108.1 | 108.0 | 0.1 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 108.4 | -0.3 |
C3H2O3 | vinylene carbonate | 108.7 | 108.6 | 0.0 |
CH3CH2O | Ethoxy radical | 114.4 | 114.8 | -0.4 |
CH3CHO | Acetaldehyde | 123.9 | 124.4 | -0.5 |
QCISD/aug-cc-pVDZ for aCCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H8O2 | Ethyl acetate | -1.5 |
Most positive difference | C3H6O | 2-Propen-1-ol | 4.0 |