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 | 122.8 | 0.1 |
CH3CH2SH | ethanethiol | 108.6 | 111.0 | -2.4 |
CH3CH2SH | ethanethiol | 113.6 | 113.6 | 0.1 |
CH3CHSHCH3 | 2-Propanethiol | 111.2 | 111.5 | -0.3 |
C3H7SH | 1-Propanethiol | 108.6 | 108.8 | -0.2 |
C4H4S | Thiophene | 111.5 | 111.4 | 0.1 |
C3H6S | Thietane | 90.6 | 90.8 | -0.2 |
C2H4S | Thiirane | 65.9 | 66.0 | -0.1 |
CH3CHS | Thioacetaldehyde | 125.3 | 126.1 | -0.8 |
SVWN/6-311G** for aCCS
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0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -2.4 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 0.1 |