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- | 110.0 | 111.3 | -1.3 |
CH2F2 | Methane, difluoro- | 108.9 | 108.4 | 0.4 |
CH3CHF2 | Ethane, 1,1-difluoro- | 108.5 | 107.2 | 1.3 |
CHF3 | Methane, trifluoro- | 110.3 | 110.6 | -0.2 |
CH3F | Methyl fluoride | 108.7 | 108.6 | 0.2 |
CHFClBr | fluorochlorobromomethane | 108.8 | 110.2 | -1.4 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 108.3 | -0.1 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 107.0 | 0.4 |
B2PLYP=FULLultrafine/6-31G for aHCF
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8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHFClBr | fluorochlorobromomethane | -1.4 |
Most positive difference | CH3CHF2 | Ethane, 1,1-difluoro- | 1.3 |