Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CHSNH2 | thioformamide | 125.3 | 125.9 | -0.7 |
HNCS | Isothiocyanic acid | 173.8 | 172.9 | 0.9 |
QCISD(T)/6-31G* for aNCS
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-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHSNH2 | thioformamide | -0.7 |
Most positive difference | HNCS | Isothiocyanic acid | 0.9 |