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 | 97.3 | -0.7 |
C2H6O2S | Dimethyl sulfone | 103.3 | 104.5 | -1.2 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 98.2 | 0.7 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 97.6 | 1.8 |
C2H4S | Thiirane | 48.3 | 45.7 | 2.6 |
M06-2X/6-31G for aCSC
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-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 | C2H6O2S | Dimethyl sulfone | -1.2 |
Most positive difference | C2H4S | Thiirane | 2.6 |