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 |
---|---|---|---|---|
CF2CCl2 | difluorodichloroethylene | 120.5 | 121.0 | -0.5 |
ClCOClCO | Oxalyl chloride | 111.7 | 112.0 | -0.3 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.6 | -0.4 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 111.9 | 0.2 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 176.3 | 0.3 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 125.1 | 1.2 |
QCISD(T)/6-311G* for aCCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF2CCl2 | difluorodichloroethylene | -0.5 |
Most positive difference | C2H2ClF | 1-chloro-1-fluoroethylene | 1.2 |