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 |
---|---|---|---|---|
CH3SOCH3 | Dimethyl sulfoxide | 108.3 | 106.6 | 1.7 |
CH3SOCH3 | Dimethyl sulfoxide | 109.6 | 109.6 | 0.0 |
CH3CH2SH | ethanethiol | 109.4 | 108.7 | 0.7 |
CH3CH2SH | ethanethiol | 104.9 | 103.8 | 1.1 |
CH3CH2SH | ethanethiol | 109.3 | 108.7 | 0.6 |
H2CS | Thioformaldehyde | 121.7 | 122.1 | -0.4 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 105.6 | 1.0 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 110.9 | -0.8 |
TPSSh/aug-cc-pVQZ for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SSH | Hydrogen methyl disulfide | -0.8 |
Most positive difference | CH3SOCH3 | Dimethyl sulfoxide | 1.7 |