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 | 109.1 | 0.3 |
CF2CCl2 | difluorodichloroethylene | 120.5 | 120.9 | -0.4 |
ClCOClCO | Oxalyl chloride | 111.7 | 111.2 | 0.5 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.1 | 0.1 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.7 | 0.2 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 112.0 | 0.1 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 180.0 | -3.4 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 124.7 | 1.6 |
B2PLYP=FULLultrafine/6-31G(2df,p) for aCCCl
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0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCCCl | 1,3-dichloropropyne | -3.4 |
Most positive difference | C2H2ClF | 1-chloro-1-fluoroethylene | 1.6 |