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 | 123.5 | -0.6 |
CH3CH2SH | ethanethiol | 108.6 | 110.4 | -1.8 |
CH3CH2SH | ethanethiol | 113.6 | 113.9 | -0.2 |
C2H4S | Thiirane | 65.9 | 65.9 | -0.0 |
C4H6S | Thiophene, 2,5-dihydro- | 105.0 | 106.0 | -1.0 |
CH3CHS | Thioacetaldehyde | 125.3 | 126.1 | -0.8 |
CCD/6-31G** for aCCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.400000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -1.8 |
Most positive difference | C2H4S | Thiirane | -0.0 |