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 |
---|---|---|---|---|
CHF2Cl | difluorochloromethane | 109.0 | 112.3 | -3.3 |
C2H5F | fluoroethane | 106.1 | 108.8 | -2.7 |
C2HF3 | Trifluoroethylene | 116.0 | 116.8 | -0.8 |
CH2FI | fluoroiodomethane | 109.7 | 110.8 | -1.2 |
CH2FCH2CH3 | 1-Fluoropropane | 107.2 | 109.1 | -1.9 |
CH3F | Methyl fluoride | 108.7 | 109.9 | -1.2 |
CHFClBr | fluorochlorobromomethane | 108.8 | 112.4 | -3.6 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 110.2 | -2.0 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 108.8 | -1.4 |
HFCO | formyl fluoride | 109.9 | 109.1 | 0.8 |
MP4/3-21G for aHCF
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2 | ||||||||||||||||||||||||||||||||||||||||
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 | -3.6 |
Most positive difference | HFCO | formyl fluoride | 0.8 |