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 |
---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 103.3 | 101.4 | 1.9 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 97.9 | 1.0 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 97.9 | 1.6 |
C2H4S | Thiirane | 48.3 | 44.9 | 3.4 |
C5H10S | 2H-Thiopyran, tetrahydro- | 97.6 | 96.3 | 1.3 |
C4H6S | Thiophene, 2,5-dihydro- | 96.5 | 92.6 | 3.9 |
CISD/3-21G for aCSC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SCH3 | Dimethyl sulfide | 1.0 |
Most positive difference | C4H6S | Thiophene, 2,5-dihydro- | 3.9 |