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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 |
---|---|---|---|---|
CH3SOCH3 | Dimethyl sulfoxide | 96.6 | 98.1 | -1.5 |
C2H6O2S | Dimethyl sulfone | 103.3 | 104.4 | -1.1 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 100.3 | -1.4 |
C4H4S | Thiophene | 92.2 | 91.5 | 0.7 |
C3H6S | Thietane | 76.8 | 77.4 | -0.6 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 100.1 | -0.7 |
C2H4S | Thiirane | 48.3 | 48.0 | 0.3 |
CH3SCH2CH3 | Ethane, (methylthio)- | 99.0 | 100.4 | -1.4 |
C5H10S | 2H-Thiopyran, tetrahydro- | 97.6 | 98.8 | -1.2 |
C4H6S | Thiophene, 2,5-dihydro- | 96.5 | 94.7 | 1.8 |
HF/cc-pVTZ for aCSC
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-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SOCH3 | Dimethyl sulfoxide | -1.5 |
Most positive difference | C4H6S | Thiophene, 2,5-dihydro- | 1.8 |