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 | 111.1 | -1.1 |
CH2F2 | Methane, difluoro- | 108.9 | 108.4 | 0.5 |
CH3CHF2 | Ethane, 1,1-difluoro- | 108.5 | 106.9 | 1.6 |
CHF2Cl | difluorochloromethane | 109.0 | 109.9 | -0.9 |
CHF3 | Methane, trifluoro- | 110.3 | 110.5 | -0.2 |
C2H5F | fluoroethane | 106.1 | 106.4 | -0.3 |
C2HF3 | Trifluoroethylene | 116.0 | 115.6 | 0.4 |
CH3F | Methyl fluoride | 108.7 | 108.3 | 0.4 |
CHFClBr | fluorochlorobromomethane | 108.8 | 109.6 | -0.8 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 109.7 | -1.5 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 107.5 | 2.1 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 107.4 | 0.4 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 112.1 | -4.7 |
CH2CHCH2F | Allyl Fluoride | 107.1 | 107.1 | 0.0 |
CH2CHCH2F | Allyl Fluoride | 114.7 | 105.6 | 9.0 |
HFCO | formyl fluoride | 109.9 | 108.6 | 1.3 |
BLYP/6-31+G** for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -4.7 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 9.0 |