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 |
---|---|---|---|---|
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 108.2 | 1.2 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 107.9 | -1.5 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 110.5 | -2.6 |
CF2CCl2 | difluorodichloroethylene | 120.5 | 121.5 | -1.0 |
ClCOClCO | Oxalyl chloride | 111.7 | 112.8 | -1.1 |
CH2ClCHO | chloroacetaldehyde | 110.4 | 109.8 | 0.6 |
C6H5Cl | chlorobenzene | 119.8 | 119.1 | 0.7 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 116.7 | 0.5 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 110.8 | 0.5 |
CH2ClCH2CH3 | Propane, 1-chloro- | 112.2 | 110.8 | 1.4 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.9 | 118.7 | 0.2 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.5 | 0.4 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 111.6 | 0.5 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 178.8 | -2.2 |
C4H6O | Furan, 2,5-dihydro- | 109.3 | 110.8 | -1.5 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 126.1 | 0.2 |
C2Cl2 | dichloroacetylene | 180.0 | 180.0 | 0.0 |
C3H5Cl | 1-chloro-1-propene(Z) | 125.2 | 123.8 | 1.4 |
C3H5Cl | 1-chloro-1-propene(E) | 121.9 | 122.5 | -0.6 |
QCISD/6-31G for aCCCl
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-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCHCl2 | 1,1,2-trichloroethane | -2.6 |
Most positive difference | CH2ClCH2CH3 | Propane, 1-chloro- | 1.4 |