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 |
---|---|---|---|---|
CH2CHF | Ethene, fluoro- | 120.8 | 121.5 | -0.7 |
CH3CHF2 | Ethane, 1,1-difluoro- | 110.7 | 109.6 | 1.1 |
CF3COOH | trifluoroacetic acid | 109.5 | 110.3 | -0.8 |
CF2CCl2 | difluorodichloroethylene | 124.0 | 124.2 | -0.2 |
C3F6 | hexafluoropropene | 123.9 | 122.6 | 1.3 |
C3F6 | hexafluoropropene | 120.0 | 128.2 | -8.2 |
C3F6 | hexafluoropropene | 110.3 | 111.6 | -1.3 |
CH3CHFCH3 | 2-Fluoropropane | 108.1 | 107.1 | 1.1 |
F2CCCF2 | tetrafluoroallene | 125.8 | 125.6 | 0.2 |
C2H4F2 | 1,2-difluoroethane | 107.4 | 106.9 | 0.5 |
C2H4F2 | 1,2-difluoroethane | 110.6 | 111.5 | -0.9 |
CH2CHCH2F | Allyl Fluoride | 111.7 | 110.6 | 1.0 |
CH2CHCH2F | Allyl Fluoride | 110.9 | 121.5 | -10.6 |
C2H2ClF | 1-chloro-1-fluoroethylene | 121.8 | 123.1 | -1.4 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
B2PLYP/6-31G for aCCF
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-11 | -10 | -9 | -8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -10.6 |
Most positive difference | C3F6 | hexafluoropropene | 1.3 |