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 | 119.5 | 1.4 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.3 | -2.3 |
CH2CHF | Ethene, fluoro- | 129.2 | 125.4 | 3.8 |
CH3CH2SH | ethanethiol | 110.2 | 110.5 | -0.3 |
CH3CH2SH | ethanethiol | 109.7 | 111.1 | -1.4 |
CH3CH2SH | ethanethiol | 110.6 | 109.9 | 0.7 |
C2H2O2 | Ethanedial | 112.2 | 114.9 | -2.7 |
C3H5 | Allyl radical | 120.9 | 121.2 | -0.3 |
C3H5 | Allyl radical | 117.7 | 117.7 | 0.0 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
CH3CH2O | Ethoxy radical | 110.8 | 110.7 | 0.1 |
C2H3 | vinyl | 137.3 | 134.8 | 2.5 |
C2H3 | vinyl | 121.5 | 121.3 | 0.2 |
ROHF/cc-pVDZ for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O2 | Ethanedial | -2.7 |
Most positive difference | CH2CHF | Ethene, fluoro- | 3.8 |