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 | 121.6 | -2.6 |
CH2CHF | Ethene, fluoro- | 129.2 | 126.2 | 3.0 |
CH3CH2SH | ethanethiol | 110.2 | 110.3 | -0.1 |
CH3CH2SH | ethanethiol | 109.7 | 111.2 | -1.5 |
CH3CH2SH | ethanethiol | 110.6 | 109.9 | 0.7 |
C2H2O2 | Ethanedial | 112.2 | 115.7 | -3.5 |
C3H5 | Allyl radical | 120.9 | 121.3 | -0.4 |
C3H5 | Allyl radical | 117.7 | 117.7 | -0.0 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
CH3CH2O | Ethoxy radical | 110.8 | 110.5 | 0.3 |
C2H3 | vinyl | 137.3 | 135.1 | 2.2 |
C2H3 | vinyl | 121.5 | 121.3 | 0.2 |
ROHF/6-31+G** for aHCC
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-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 | -3.5 |
Most positive difference | CH2CHF | Ethene, fluoro- | 3.0 |