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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 122.9 | 122.3 | 0.6 |
CH3CH2SH | ethanethiol | 108.6 | 111.5 | -2.9 |
CH3CH2SH | ethanethiol | 113.6 | 113.3 | 0.3 |
C2H4S | Thiirane | 65.9 | 67.2 | -1.3 |
CH3CHS | Thioacetaldehyde | 125.3 | 126.0 | -0.7 |
HSEh1PBE/6-31G for aCCS
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-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -2.9 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 0.6 |