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 | 109.2 | 0.2 |
CH3CH2SH | ethanethiol | 104.9 | 110.5 | -5.6 |
CH3CH2SH | ethanethiol | 109.3 | 109.2 | 0.1 |
H2CS | Thioformaldehyde | 121.7 | 121.9 | -0.2 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 106.3 | 0.3 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 110.8 | -0.7 |
MP3=FULL/cc-pV(T+d)Z for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5.5 | -5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -5.6 |
Most positive difference | CH3SSH | Hydrogen methyl disulfide | 0.3 |