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 | 112.1 | 0.3 |
C3H6 | Cyclopropane | 60.0 | 60.0 | -0.0 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 120.8 | 0.8 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.6 | 1.2 |
CH2CHCHO | Acrolein | 120.3 | 120.4 | -0.1 |
CH2CHCHO | Acrolein | 121.4 | 120.4 | 1.0 |
C2H5CN | ethyl cyanide | 111.7 | 111.8 | -0.1 |
CH2CHCH3 | Propene | 124.8 | 124.6 | 0.2 |
CH3CH2CHO | Propanal | 113.8 | 113.5 | 0.3 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 123.5 | 123.2 | 0.3 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 125.6 | 126.2 | -0.6 |
C4H4Se | selenophene | 114.6 | 114.6 | -0.0 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.6 | -0.2 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 124.4 | 0.1 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 111.5 | 10.1 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 179.9 | 2.8 |
C3H5 | Allyl radical | 124.6 | 124.3 | 0.3 |
C3 | carbon trimer | 180.0 | 180.0 | 0.0 |
C5H6 | Propellane | 95.1 | 95.2 | -0.1 |
C5H6 | Propellane | 63.1 | 62.9 | 0.2 |
CCSD(T)=FULL/6-311+G(3df,2p) for aCCC
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-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3O2 | Carbon suboxide | -1.7 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 10.1 |