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 | 122.2 | 0.7 |
CH3CH2SH | ethanethiol | 108.6 | 111.7 | -3.1 |
CH3CH2SH | ethanethiol | 113.6 | 111.9 | 1.7 |
C2H4S | Thiirane | 65.9 | 67.4 | -1.5 |
CH3CHS | Thioacetaldehyde | 125.3 | 125.1 | 0.2 |
PBEPBEultrafine/3-21G for aCCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -3.1 |
Most positive difference | CH3CH2SH | ethanethiol | 1.7 |