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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 122.9 | 123.0 | -0.1 |
CH3CH2SH | ethanethiol | 108.6 | 110.5 | -1.9 |
CH3CH2SH | ethanethiol | 113.6 | 112.9 | 0.7 |
C2H4S | Thiirane | 65.9 | 65.9 | -0.0 |
CH3CHS | Thioacetaldehyde | 125.3 | 125.8 | -0.5 |
TPSSh/3-21G* for aCCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -1.9 |
Most positive difference | CH3CH2SH | ethanethiol | 0.7 |