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 | 93.9 | 2.7 |
C2H6O2S | Dimethyl sulfone | 103.3 | 100.3 | 3.0 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 97.7 | 1.2 |
C4H8S | Thiophene, tetrahydro- | 93.4 | 66.1 | 27.3 |
C4H4S | Thiophene | 92.2 | 89.7 | 2.5 |
C3H6S | Thietane | 76.8 | 74.3 | 2.5 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 97.0 | 2.4 |
C2H4S | Thiirane | 48.3 | 45.4 | 2.9 |
CH3SCH2CH3 | Ethane, (methylthio)- | 99.0 | 106.2 | -7.2 |
C5H10S | 2H-Thiopyran, tetrahydro- | 97.6 | 96.9 | 0.7 |
C4H6S | Thiophene, 2,5-dihydro- | 96.5 | 92.6 | 3.9 |
HSEh1PBE/3-21G for aCSC
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-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)- | -7.2 |
Most positive difference | C4H8S | Thiophene, tetrahydro- | 27.3 |