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 |
---|---|---|---|---|
CH3CHO | Acetaldehyde | 123.9 | 124.4 | -0.5 |
C2H4O | Ethylene oxide | 59.2 | 59.2 | -0.0 |
CH2CHCHO | Acrolein | 123.9 | 123.8 | 0.1 |
CH2CHCHO | Acrolein | 124.3 | 123.8 | 0.5 |
C2H2O2 | Ethanedial | 121.2 | 121.0 | 0.2 |
CH3CH2CHO | Propanal | 124.4 | 124.6 | -0.2 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
CH2CHOH | ethenol | 126.2 | 126.5 | -0.3 |
C3H2O3 | vinylene carbonate | 108.7 | 108.6 | 0.0 |
CCSD/6-31+G** for aCCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3O2 | Carbon suboxide | -0.8 |
Most positive difference | CH2CHCHO | Acrolein | 0.5 |