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 |
---|---|---|---|---|
CH3SH | Methanethiol | 100.3 | 96.6 | 3.7 |
CH3CH2SH | ethanethiol | 96.2 | 96.9 | -0.7 |
CH3CHSHCH3 | 2-Propanethiol | 96.5 | 95.9 | 0.6 |
C3H7SH | 1-Propanethiol | 96.2 | 96.7 | -0.5 |
CH2SHCH2SH | 1,2-Ethanedithiol | 90.5 | 96.2 | -5.7 |
B1B95/CEP-31G* for aHSC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2SHCH2SH | 1,2-Ethanedithiol | -5.7 |
Most positive difference | CH3SH | Methanethiol | 3.7 |