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 | 123.3 | -2.5 |
CH3CHF2 | Ethane, 1,1-difluoro- | 110.7 | 109.3 | 1.4 |
CF3COOH | trifluoroacetic acid | 109.5 | 109.2 | 0.3 |
C3F6 | hexafluoropropene | 123.9 | 122.5 | 1.4 |
C3F6 | hexafluoropropene | 120.0 | 124.5 | -4.5 |
C3F6 | hexafluoropropene | 110.3 | 111.2 | -0.9 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 108.5 | 108.0 | 0.5 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 110.1 | 109.2 | 0.9 |
CH3CHFCH3 | 2-Fluoropropane | 108.1 | 108.1 | 0.1 |
F2CCCF2 | tetrafluoroallene | 125.8 | 125.9 | -0.1 |
C2H4F2 | 1,2-difluoroethane | 110.6 | 110.1 | 0.5 |
C4F6 | perfluorobutadiene | 124.5 | 122.9 | 1.6 |
CH2CHCH2F | Allyl Fluoride | 111.7 | 110.4 | 1.3 |
CH2CHCH2F | Allyl Fluoride | 110.9 | 122.3 | -11.4 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
PBE1PBE/3-21G for aCCF
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0 | ||||||||||||||||||||||||||||||||||||||||
-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -11.4 |
Most positive difference | C4F6 | perfluorobutadiene | 1.6 |