Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3SOCH3 | Dimethyl sulfoxide | 96.6 | 97.5 | -0.9 |
C2H6O2S | Dimethyl sulfone | 103.3 | 105.2 | -1.9 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 99.1 | -0.2 |
C4H4S | Thiophene | 92.2 | 90.1 | 2.1 |
C3H6S | Thietane | 76.8 | 75.5 | 1.3 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 97.9 | 1.6 |
C2H4S | Thiirane | 48.3 | 45.7 | 2.6 |
CH3SCH2CH3 | Ethane, (methylthio)- | 99.0 | 99.1 | -0.1 |
C5H10S | 2H-Thiopyran, tetrahydro- | 97.6 | 97.1 | 0.5 |
C4H6S | Thiophene, 2,5-dihydro- | 96.5 | 93.0 | 3.5 |
B3LYP/SDD for aCSC
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8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 | C2H6O2S | Dimethyl sulfone | -1.9 |
Most positive difference | C4H6S | Thiophene, 2,5-dihydro- | 3.5 |