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 |
---|---|---|---|---|
CH3F | Methyl fluoride | 108.7 | 108.3 | 0.5 |
CHFClBr | fluorochlorobromomethane | 108.8 | 109.4 | -0.6 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 109.9 | -1.7 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 107.6 | 2.0 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 107.7 | 0.1 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 107.1 | 0.3 |
MP4=FULL/aug-cc-pVDZ for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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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 | -1.7 |
Most positive difference | C2H4F2 | 1,2-difluoroethane | 2.0 |