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 |
---|---|---|---|---|
C3F6 | hexafluoropropene | 123.9 | 122.3 | 1.6 |
C3F6 | hexafluoropropene | 120.0 | 126.8 | -6.8 |
C3F6 | hexafluoropropene | 110.3 | 111.2 | -0.9 |
CH3CHFCH3 | 2-Fluoropropane | 108.1 | 107.4 | 0.7 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 111.9 | 111.8 | 0.1 |
CH2FCH2CH3 | 1-Fluoropropane | 110.0 | 109.8 | 0.2 |
CH3COF | Acetyl fluoride | 110.3 | 110.1 | 0.2 |
C4F6 | perfluorobutadiene | 124.5 | 122.5 | 2.0 |
C2H2F2 | Ethene, 1,2-difluoro-, (Z)- | 122.1 | 122.6 | -0.5 |
C2H2F2 | Ethene, 1,2-difluoro-, (E)- | 119.3 | 120.0 | -0.7 |
C2H2ClF | 1-chloro-1-fluoroethylene | 121.8 | 123.7 | -1.9 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
LSDA/6-31G for aCCF
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-7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3F6 | hexafluoropropene | -6.8 |
Most positive difference | C4F6 | perfluorobutadiene | 2.0 |