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 | 107.3 | -0.1 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 109.7 | -1.5 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 108.0 | 1.6 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 108.2 | -0.4 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 107.5 | -0.2 |
MP4/6-311+G(3df,2p) for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H4F2 | 1,2-difluoroethane | -1.5 |
Most positive difference | C2H4F2 | 1,2-difluoroethane | 1.6 |