Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3SOCH3 | Dimethyl sulfoxide | 108.3 | 106.4 | 1.9 |
CH3SOCH3 | Dimethyl sulfoxide | 109.6 | 110.1 | -0.5 |
CH3CH2SH | ethanethiol | 109.4 | 108.6 | 0.8 |
CH3CH2SH | ethanethiol | 104.9 | 103.8 | 1.0 |
CH3CH2SH | ethanethiol | 109.3 | 108.6 | 0.7 |
C4H4S | Thiophene | 119.9 | 120.1 | -0.2 |
C3H6S3 | 1,3,5-Trithiane | 112.8 | 106.2 | 6.6 |
C3H6S3 | 1,3,5-Trithiane | 107.5 | 109.6 | -2.1 |
CH2SHCH2SH | 1,2-Ethanedithiol | 107.0 | 109.1 | -2.1 |
CH3SSCH3 | Disulfide, dimethyl | 108.9 | 105.9 | 3.0 |
H2CS | Thioformaldehyde | 121.7 | 122.1 | -0.4 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 105.7 | 0.9 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 111.0 | -0.9 |
CH3S | thiomethoxy | 110.0 | 106.4 | 3.6 |
B3LYPultrafine/cc-pVTZ for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2SHCH2SH | 1,2-Ethanedithiol | -2.1 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | 6.6 |