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 | 112.7 | -2.7 |
CH2F2 | Methane, difluoro- | 108.9 | 109.1 | -0.2 |
CH3CHF2 | Ethane, 1,1-difluoro- | 108.5 | 108.6 | -0.1 |
CHF2Cl | difluorochloromethane | 109.0 | 110.9 | -1.9 |
CHF3 | Methane, trifluoro- | 110.3 | 110.6 | -0.2 |
C2H5F | fluoroethane | 106.1 | 109.1 | -3.0 |
C2HF3 | Trifluoroethylene | 116.0 | 117.0 | -1.0 |
CH2FI | fluoroiodomethane | 109.7 | 110.9 | -1.3 |
CH3F | Methyl fluoride | 108.7 | 110.3 | -1.5 |
CHFClBr | fluorochlorobromomethane | 108.8 | 111.1 | -2.3 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 109.2 | -1.0 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 109.8 | -0.2 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 109.6 | -1.8 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 109.2 | -1.8 |
HFCO | formyl fluoride | 109.9 | 109.3 | 0.6 |
B1B95/3-21G* for aHCF
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5F | fluoroethane | -3.0 |
Most positive difference | HFCO | formyl fluoride | 0.6 |