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 | 106.7 | 1.6 |
CH3SOCH3 | Dimethyl sulfoxide | 109.6 | 110.1 | -0.5 |
CH3CH2SH | ethanethiol | 109.4 | 108.9 | 0.5 |
CH3CH2SH | ethanethiol | 104.9 | 104.0 | 0.9 |
CH3CH2SH | ethanethiol | 109.3 | 108.9 | 0.4 |
C3H7SH | 1-Propanethiol | 109.4 | 109.2 | 0.2 |
C3H7SH | 1-Propanethiol | 109.4 | 109.2 | 0.2 |
C4H4S | Thiophene | 119.9 | 120.2 | -0.3 |
C3H6S3 | 1,3,5-Trithiane | 112.8 | 106.6 | 6.2 |
C3H6S3 | 1,3,5-Trithiane | 107.5 | 109.5 | -2.0 |
CH2SHCH2SH | 1,2-Ethanedithiol | 107.0 | 109.5 | -2.5 |
CH3SSCH3 | Disulfide, dimethyl | 108.9 | 106.2 | 2.7 |
H2CS | Thioformaldehyde | 121.7 | 122.1 | -0.4 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 105.9 | 0.7 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 111.0 | -0.9 |
HCS+ | Thioformyl cation | 180.0 | 180.0 | 0.0 |
B1B95/cc-pVTZ for aHCS
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8 | ||||||||||||||||||||||||||||||||||||||||
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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 | -2.5 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | 6.2 |