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 | 112.7 | -2.7 |
CH2F2 | Methane, difluoro- | 108.9 | 109.0 | -0.2 |
CH3CHF2 | Ethane, 1,1-difluoro- | 108.5 | 108.5 | -0.0 |
CHF3 | Methane, trifluoro- | 110.3 | 110.5 | -0.1 |
CH2FI | fluoroiodomethane | 109.7 | 111.2 | -1.5 |
CH3F | Methyl fluoride | 108.7 | 110.1 | -1.3 |
CHFClBr | fluorochlorobromomethane | 108.8 | 112.5 | -3.7 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 110.3 | -2.1 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 108.9 | -1.5 |
B2PLYP=FULLultrafine/3-21G for aHCF
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0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHFClBr | fluorochlorobromomethane | -3.7 |
Most positive difference | CH3CHF2 | Ethane, 1,1-difluoro- | -0.0 |