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 |
---|---|---|---|---|
CH2FCH2CH3 | 1-Fluoropropane | 107.2 | 107.1 | 0.1 |
CH3F | Methyl fluoride | 108.7 | 108.3 | 0.4 |
CHFClBr | fluorochlorobromomethane | 108.8 | 109.7 | -0.9 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 108.2 | -0.0 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 106.8 | 0.5 |
MP3=FULL/6-31G for aHCF
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8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHFClBr | fluorochlorobromomethane | -0.9 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 0.5 |