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 | 108.8 | 0.6 |
CH3CH2SH | ethanethiol | 104.9 | 110.6 | -5.7 |
CH3CH2SH | ethanethiol | 109.3 | 108.8 | 0.4 |
C4H4S | Thiophene | 119.9 | 120.3 | -0.4 |
CH3SSCH3 | Disulfide, dimethyl | 108.9 | 105.9 | 3.0 |
H2CS | Thioformaldehyde | 121.7 | 122.2 | -0.5 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 105.7 | 0.9 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 111.1 | -1.0 |
B3LYP/cc-pV(T+d)Z for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -5.7 |
Most positive difference | CH3SSCH3 | Disulfide, dimethyl | 3.0 |