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 |
---|---|---|---|---|
C3H8 | Propane | 112.4 | 112.0 | 0.4 |
C3H6 | Cyclopropane | 60.0 | 60.0 | -0.0 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 120.7 | 0.9 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.8 | 1.0 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 125.1 | 0.3 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 112.0 | 0.1 |
CH2CHCH3 | Propene | 124.8 | 124.9 | -0.1 |
C3F6 | hexafluoropropene | 127.8 | 126.6 | 1.2 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.5 | -0.0 |
CH2FCH2CH3 | 1-Fluoropropane | 110.6 | 110.7 | -0.1 |
C6H6 | Benzvalene | 105.7 | 105.5 | 0.2 |
C3H5 | Allyl radical | 124.6 | 124.6 | -0.0 |
C5H6 | Propellane | 95.1 | 95.9 | -0.8 |
C5H6 | Propellane | 63.1 | 62.0 | 1.1 |
LSDA/6-311+G(3df,2p) for aCCC
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-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C5H6 | Propellane | -0.8 |
Most positive difference | C3F6 | hexafluoropropene | 1.2 |