Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3Br | methyl bromide | 111.2 | 111.2 | 0.0 |
CH2CHF | Ethene, fluoro- | 120.1 | 119.1 | 1.0 |
CH3CH2SH | ethanethiol | 106.6 | 98.2 | 8.4 |
CH3CH2SH | ethanethiol | 108.9 | 108.6 | 0.3 |
CH3CH2SH | ethanethiol | 108.9 | 108.2 | 0.7 |
CH3CH2SH | ethanethiol | 106.6 | 108.2 | -1.6 |
CH3CH2SH | ethanethiol | 108.1 | 108.2 | -0.1 |
CH3CH2SH | ethanethiol | 109.3 | 108.2 | 1.1 |
CH3OCl | methyl hypochlorite | 110.5 | 109.8 | 0.7 |
CH3OCl | methyl hypochlorite | 108.3 | 109.9 | -1.6 |
CH3O | Methoxy radical | 107.6 | 109.1 | -1.5 |
CH3CH2O | Ethoxy radical | 108.1 | 110.5 | -2.4 |
CH3CH2O | Ethoxy radical | 106.5 | 106.3 | 0.2 |
CH3 | Methyl radical | 120.0 | 120.0 | -0.0 |
CH2- | methylene anion | 103.0 | 100.6 | 2.4 |
CH2 | Methylene | 135.5 | 129.4 | 6.1 |
CH2 | Methylene | 102.4 | 129.4 | -27.1 |
CH2Cl | chloromethyl radical | 122.6 | 121.4 | 1.2 |
CH3S | thiomethoxy | 108.9 | 109.4 | -0.4 |
ROHF/cc-pVTZ for aHCH
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
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 | -27.1 |
Most positive difference | CH3CH2SH | ethanethiol | 8.4 |