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 | 109.4 | 0.0 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 108.1 | -1.7 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 111.6 | -3.7 |
CF2CCl2 | difluorodichloroethylene | 120.5 | 120.9 | -0.4 |
ClCOClCO | Oxalyl chloride | 111.7 | 112.7 | -1.0 |
CH2ClCHO | chloroacetaldehyde | 110.4 | 111.5 | -1.1 |
C6H5Cl | chlorobenzene | 119.8 | 119.4 | 0.4 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.5 | -0.3 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 111.7 | -0.4 |
CH2ClCH2CH3 | Propane, 1-chloro- | 112.2 | 111.7 | 0.5 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.9 | 119.0 | -0.1 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.8 | 0.1 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 112.4 | -0.2 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 178.0 | -1.4 |
C4H6O | Furan, 2,5-dihydro- | 109.3 | 109.7 | -0.4 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 125.8 | 0.5 |
C2Cl2 | dichloroacetylene | 180.0 | 180.0 | 0.0 |
C3H5Cl | 1-chloro-1-propene(Z) | 125.2 | 124.5 | 0.7 |
C3H5Cl | 1-chloro-1-propene(E) | 121.9 | 123.2 | -1.3 |
QCISD/6-31G** for aCCCl
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-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCHCl2 | 1,1,2-trichloroethane | -3.7 |
Most positive difference | C3H5Cl | 1-chloro-1-propene(Z) | 0.7 |