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 | 121.8 | -1.0 |
CH3CHF2 | Ethane, 1,1-difluoro- | 110.7 | 110.3 | 0.4 |
CF3COOH | trifluoroacetic acid | 109.5 | 110.4 | -0.9 |
CF2CCl2 | difluorodichloroethylene | 124.0 | 124.3 | -0.3 |
C3F6 | hexafluoropropene | 123.9 | 122.6 | 1.3 |
C3F6 | hexafluoropropene | 120.0 | 127.7 | -7.7 |
C3F6 | hexafluoropropene | 110.3 | 111.8 | -1.5 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 108.5 | 108.7 | -0.2 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 110.1 | 108.3 | 1.8 |
CH3CHFCH3 | 2-Fluoropropane | 108.1 | 108.2 | -0.1 |
F2CCCF2 | tetrafluoroallene | 125.8 | 125.1 | 0.7 |
C2H4F2 | 1,2-difluoroethane | 110.6 | 110.6 | -0.0 |
CH2CHCH2F | Allyl Fluoride | 111.7 | 123.0 | -11.4 |
CH2CHCH2F | Allyl Fluoride | 110.9 | 110.1 | 0.8 |
C2H2ClF | 1-chloro-1-fluoroethylene | 121.8 | 122.4 | -0.7 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
CCSD/TZVP for aCCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -11.4 |
Most positive difference | CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 1.8 |