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- | 120.8 | 122.1 | -1.3 |
CH3CHF2 | Ethane, 1,1-difluoro- | 110.7 | 110.1 | 0.6 |
CH2CF2 | Ethene, 1,1-difluoro- | 124.7 | 124.1 | 0.6 |
CF2CCl2 | difluorodichloroethylene | 124.0 | 124.0 | -0.0 |
C3F6 | hexafluoropropene | 123.9 | 122.2 | 1.7 |
C3F6 | hexafluoropropene | 120.0 | 127.2 | -7.2 |
C3F6 | hexafluoropropene | 110.3 | 111.8 | -1.5 |
C2H5F | fluoroethane | 109.7 | 110.1 | -0.4 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 108.5 | 108.6 | -0.1 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 110.1 | 108.3 | 1.8 |
CH3CHFCH3 | 2-Fluoropropane | 108.1 | 107.9 | 0.2 |
F2CCCF2 | tetrafluoroallene | 125.8 | 125.4 | 0.4 |
CH3COF | Acetyl fluoride | 110.3 | 110.1 | 0.2 |
C2H4F2 | 1,2-difluoroethane | 110.6 | 110.4 | 0.2 |
CH2CHCH2F | Allyl Fluoride | 111.7 | 111.4 | 0.3 |
CH2CHCH2F | Allyl Fluoride | 110.9 | 120.7 | -9.8 |
C2H2ClF | 1-chloro-1-fluoroethylene | 121.8 | 122.5 | -0.7 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
MP2=FULL/aug-cc-pVTZ for aCCF
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0 | ||||||||||||||||||||||||||||||||||||||||
-10 | -9 | -8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -9.8 |
Most positive difference | CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 1.8 |