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 | 111.8 | -1.8 |
CH2F2 | Methane, difluoro- | 108.9 | 108.8 | 0.0 |
CH3CHF2 | Ethane, 1,1-difluoro- | 108.5 | 107.6 | 0.9 |
CHF2Cl | difluorochloromethane | 109.0 | 110.0 | -1.0 |
CHF3 | Methane, trifluoro- | 110.3 | 110.5 | -0.2 |
C2H5F | fluoroethane | 106.1 | 107.3 | -1.2 |
C2HF3 | Trifluoroethylene | 116.0 | 115.9 | 0.1 |
CH3F | Methyl fluoride | 108.7 | 108.7 | 0.1 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 108.4 | -0.2 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 111.1 | -3.8 |
CH2CHCH2F | Allyl Fluoride | 107.1 | 107.9 | -0.8 |
CH2CHCH2F | Allyl Fluoride | 114.7 | 106.8 | 7.9 |
HFCO | formyl fluoride | 109.9 | 109.9 | -0.0 |
HF/CEP-121G* for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -3.8 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 7.9 |