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 | 108.5 | 0.9 |
ClCOClCO | Oxalyl chloride | 111.7 | 109.5 | 2.2 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 116.9 | 0.3 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.7 | 0.2 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 111.5 | 0.6 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 179.8 | -3.2 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 123.2 | 3.1 |
B97D3/3-21G* for aCCCl
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0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCCCl | 1,3-dichloropropyne | -3.2 |
Most positive difference | C2H2ClF | 1-chloro-1-fluoroethylene | 3.1 |