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 | 106.9 | 1.4 |
CH3SOCH3 | Dimethyl sulfoxide | 109.6 | 110.0 | -0.4 |
CH3CH2SH | ethanethiol | 109.4 | 109.1 | 0.3 |
CH3CH2SH | ethanethiol | 104.9 | 104.3 | 0.6 |
CH3CH2SH | ethanethiol | 109.3 | 109.1 | 0.2 |
H2CS | Thioformaldehyde | 121.7 | 121.8 | -0.1 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 106.2 | 0.4 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 110.7 | -0.6 |
MP2=FULL/cc-pVQZ for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SSH | Hydrogen methyl disulfide | -0.6 |
Most positive difference | CH3SOCH3 | Dimethyl sulfoxide | 1.4 |