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 |
---|---|---|---|---|
CH3Br | methyl bromide | 111.2 | 110.7 | 0.5 |
CH2CHF | Ethene, fluoro- | 120.1 | 120.1 | 0.0 |
C2H4F2 | 1,2-difluoroethane | 110.0 | 109.1 | 0.9 |
CH3CH2O | Ethoxy radical | 108.1 | 111.0 | -2.9 |
CH3CH2O | Ethoxy radical | 106.5 | 104.7 | 1.8 |
CH3 | Methyl radical | 120.0 | 120.0 | 0.0 |
CH2 | Methylene | 135.5 | 131.5 | 4.0 |
CH2 | Methylene | 102.4 | 131.5 | -29.1 |
CH2Cl | chloromethyl radical | 122.6 | 123.4 | -0.8 |
ROMP2/cc-pVDZ for aHCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2 | Methylene | -29.1 |
Most positive difference | CH2 | Methylene | 4.0 |