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 |
---|---|---|---|---|
CH2CHF | Ethene, fluoro- | 120.9 | 118.4 | 2.5 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.6 | -2.6 |
CH2CHF | Ethene, fluoro- | 129.2 | 126.3 | 2.9 |
C2H2O2 | Ethanedial | 112.2 | 115.4 | -3.2 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 111.3 | 0.1 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 110.2 | -1.8 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 108.1 | 3.2 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
CH3CH2O | Ethoxy radical | 110.8 | 110.4 | 0.4 |
C2H3 | vinyl | 137.3 | 136.3 | 1.0 |
C2H3 | vinyl | 121.5 | 120.9 | 0.6 |
ROMP2/aug-cc-pVDZ for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O2 | Ethanedial | -3.2 |
Most positive difference | C2H4F2 | 1,2-difluoroethane | 3.2 |