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 | 110.2 | 110.6 | -0.4 |
CH3CH2SH | ethanethiol | 109.7 | 111.1 | -1.4 |
CH3CH2SH | ethanethiol | 110.6 | 110.2 | 0.4 |
CH3CHS | Thioacetaldehyde | 110.1 | 109.8 | 0.4 |
CH3CHS | Thioacetaldehyde | 111.2 | 111.7 | -0.5 |
CH3CHS | Thioacetaldehyde | 119.4 | 114.8 | 4.6 |
C2H4S | Thiirane | 117.9 | 118.1 | -0.2 |
CH3CSNH2 | Ethanethioamide | 113.8 | 110.2 | 3.6 |
PBE1PBE/cc-pV(T+d)Z for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -1.4 |
Most positive difference | CH3CHS | Thioacetaldehyde | 4.6 |