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 | 113.8 | 110.1 | 3.7 |
CH3CH2SH | ethanethiol | 110.2 | 110.6 | -0.4 |
CH3CH2SH | ethanethiol | 109.7 | 110.8 | -1.1 |
CH3CH2SH | ethanethiol | 110.6 | 110.3 | 0.3 |
C2H4S | Thiirane | 117.9 | 118.0 | -0.0 |
MP4/cc-pV(T+d)Z for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -1.1 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 3.7 |