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 | 108.9 | 0.5 |
CH3CH2SH | ethanethiol | 104.9 | 104.4 | 0.5 |
CH3CH2SH | ethanethiol | 109.3 | 108.9 | 0.4 |
C3H6S3 | 1,3,5-Trithiane | 112.8 | 106.5 | 6.3 |
C3H6S3 | 1,3,5-Trithiane | 107.5 | 109.6 | -2.1 |
H2CS | Thioformaldehyde | 121.7 | 121.8 | -0.0 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 106.3 | 0.3 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 110.7 | -0.6 |
HCS+ | Thioformyl cation | 180.0 | 180.0 | 0.0 |
CCD/aug-cc-pVDZ 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 | C3H6S3 | 1,3,5-Trithiane | -2.1 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | 6.3 |