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 | 113.8 | 110.3 | 3.5 |
CH3CH2SH | ethanethiol | 110.2 | 110.7 | -0.5 |
CH3CH2SH | ethanethiol | 109.7 | 111.3 | -1.6 |
CH3CH2SH | ethanethiol | 110.6 | 110.0 | 0.6 |
C2H4S | Thiirane | 117.9 | 118.4 | -0.5 |
CH3CHS | Thioacetaldehyde | 119.4 | 114.5 | 4.9 |
CH3CHS | Thioacetaldehyde | 111.2 | 111.9 | -0.7 |
CH3CHS | Thioacetaldehyde | 110.1 | 109.9 | 0.3 |
BLYP/cc-pV(T+d)Z for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -1.6 |
Most positive difference | CH3CHS | Thioacetaldehyde | 4.9 |