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 |
---|---|---|---|---|
CH3CH2SH | ethanethiol | 109.4 | 109.3 | 0.1 |
CH3CH2SH | ethanethiol | 104.9 | 104.8 | 0.1 |
CH3CH2SH | ethanethiol | 109.3 | 109.3 | -0.1 |
H2CS | Thioformaldehyde | 121.7 | 122.1 | -0.4 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 106.4 | 0.2 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 111.2 | -1.1 |
C3H6S3 | 1,3,5-Trithiane | 107.5 | 109.4 | -1.9 |
C3H6S3 | 1,3,5-Trithiane | 112.8 | 106.6 | 6.2 |
CCSD(T)/6-31G** for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H6S3 | 1,3,5-Trithiane | -1.9 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | 6.2 |