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 |
---|---|---|---|---|
CH3CH2SH | ethanethiol | 109.4 | 109.3 | 0.1 |
CH3CH2SH | ethanethiol | 104.9 | 104.7 | 0.2 |
CH3CH2SH | ethanethiol | 109.3 | 109.3 | -0.1 |
C3H6S3 | 1,3,5-Trithiane | 112.8 | 106.6 | 6.2 |
C3H6S3 | 1,3,5-Trithiane | 107.5 | 109.5 | -2.0 |
CH3SSCH3 | Disulfide, dimethyl | 108.9 | 106.7 | 2.2 |
H2CS | Thioformaldehyde | 121.7 | 122.1 | -0.3 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 106.4 | 0.2 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 111.3 | -1.2 |
CH3S | thiomethoxy | 110.0 | 26.2 | 83.8 |
HCS+ | Thioformyl cation | 180.0 | 180.0 | 0.0 |
MP4/6-31G* for aHCS
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H6S3 | 1,3,5-Trithiane | -2.0 |
Most positive difference | CH3S | thiomethoxy | 83.8 |