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 | 95.8 | 0.8 |
C2H6O2S | Dimethyl sulfone | 103.3 | 103.4 | -0.1 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 99.3 | -0.4 |
C4H4S | Thiophene | 92.2 | 92.1 | 0.1 |
C3H6S | Thietane | 76.8 | 76.8 | 0.0 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 98.3 | 1.1 |
C2H4S | Thiirane | 48.3 | 48.3 | -0.1 |
C5H10S | 2H-Thiopyran, tetrahydro- | 97.6 | 97.8 | -0.2 |
C4H6S | Thiophene, 2,5-dihydro- | 96.5 | 94.8 | 1.7 |
B1B95/6-31G(2df,p) for aCSC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SCH3 | Dimethyl sulfide | -0.4 |
Most positive difference | C4H6S | Thiophene, 2,5-dihydro- | 1.7 |