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 | 120.7 | -0.2 |
ClCOClCO | Oxalyl chloride | 111.7 | 110.9 | 0.8 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.9 | 118.9 | -0.0 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 125.4 | 0.8 |
LSDA/aug-cc-pVTZ for aCCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | 0.9 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF2CCl2 | difluorodichloroethylene | -0.2 |
Most positive difference | C2H2ClF | 1-chloro-1-fluoroethylene | 0.8 |