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 |
---|---|---|---|---|
CH3CH2SH | ethanethiol | 109.4 | 108.7 | 0.7 |
CH3CH2SH | ethanethiol | 104.9 | 103.9 | 1.0 |
CH3CH2SH | ethanethiol | 109.3 | 108.7 | 0.6 |
H2CS | Thioformaldehyde | 121.7 | 122.2 | -0.5 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 105.7 | 0.9 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 111.1 | -1.0 |
B3LYP/cc-pCVTZ for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SSH | Hydrogen methyl disulfide | -1.0 |
Most positive difference | CH3CH2SH | ethanethiol | 1.0 |