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 | 108.0 | 1.4 |
CH3CH2SH | ethanethiol | 104.9 | 103.7 | 1.2 |
CH3CH2SH | ethanethiol | 109.3 | 108.0 | 1.2 |
H2CS | Thioformaldehyde | 121.7 | 121.5 | 0.2 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 105.3 | 1.3 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 109.5 | 0.6 |
MP4=FULL/3-21G for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2CS | Thioformaldehyde | 0.2 |
Most positive difference | CH3CH2SH | ethanethiol | 1.4 |