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 | 98.0 | -1.4 |
C2H6O2S | Dimethyl sulfone | 103.3 | 104.3 | -1.0 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 100.4 | -1.5 |
C4H8S | Thiophene, tetrahydro- | 93.4 | 66.6 | 26.8 |
C4H4S | Thiophene | 92.2 | 91.6 | 0.6 |
C3H6S | Thietane | 76.8 | 77.6 | -0.8 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 100.1 | -0.6 |
C2H4S | Thiirane | 48.3 | 48.1 | 0.2 |
CH3SCH2CH3 | Ethane, (methylthio)- | 99.0 | 104.8 | -5.8 |
C5H10S | 2H-Thiopyran, tetrahydro- | 97.6 | 99.0 | -1.4 |
C4H6S | Thiophene, 2,5-dihydro- | 96.5 | 94.8 | 1.7 |
HF/Def2TZVPP for aCSC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | 50 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SCH2CH3 | Ethane, (methylthio)- | -5.8 |
Most positive difference | C4H8S | Thiophene, tetrahydro- | 26.8 |