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 | 108.9 | 0.5 |
CF2CCl2 | difluorodichloroethylene | 120.5 | 120.8 | -0.3 |
ClCOClCO | Oxalyl chloride | 111.7 | 111.1 | 0.6 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 108.0 | 107.0 | 1.0 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 111.5 | -0.2 |
CH2ClCH2CH3 | Propane, 1-chloro- | 112.2 | 111.5 | 0.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.9 | 118.8 | 0.1 |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 109.9 | 108.1 | 1.8 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.6 | 0.3 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 111.5 | 111.3 | 0.2 |
C4H6O | Furan, 2,5-dihydro- | 109.3 | 109.5 | -0.2 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 125.7 | 0.6 |
C2Cl2 | dichloroacetylene | 180.0 | 180.0 | 0.0 |
C3H5Cl | 1-chloro-1-propene(Z) | 125.2 | 123.2 | 2.0 |
C3H5Cl | 1-chloro-1-propene(E) | 121.9 | 123.2 | -1.3 |
LSDA/aug-cc-pVDZ for aCCCl
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8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H5Cl | 1-chloro-1-propene(E) | -1.3 |
Most positive difference | C3H5Cl | 1-chloro-1-propene(Z) | 2.0 |