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 |
---|---|---|---|---|
ClCOClCO | Oxalyl chloride | 111.7 | 113.1 | -1.4 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 112.1 | 0.0 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 175.3 | 1.3 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 126.5 | -0.2 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.5 | -0.3 |
CCSD(T)/6-31+G** for aCCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
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 | ClCOClCO | Oxalyl chloride | -1.4 |
Most positive difference | CH2ClCCCl | 1,3-dichloropropyne | 1.3 |