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 | 122.9 | -0.0 |
CH3CH2SH | ethanethiol | 108.6 | 109.6 | -1.0 |
C4H4S | Thiophene | 111.5 | 111.7 | -0.2 |
C3H6S | Thietane | 90.6 | 91.2 | -0.6 |
C2H4S | Thiirane | 65.9 | 65.9 | -0.0 |
CH3CHS | Thioacetaldehyde | 125.3 | 126.5 | -1.2 |
HF/cc-pV(T+d)Z for aCCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHS | Thioacetaldehyde | -1.2 |
Most positive difference | CH3CSNH2 | Ethanethioamide | -0.0 |