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 |
---|---|---|---|---|
CHCl3 | Chloroform | 108.0 | 108.4 | -0.4 |
CH3Cl | Methyl chloride | 108.2 | 106.7 | 1.4 |
CH2Cl2 | Methylene chloride | 108.1 | 107.8 | 0.3 |
CHF2Cl | difluorochloromethane | 110.7 | 105.1 | 5.6 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 109.0 | 104.6 | 4.4 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 112.6 | 113.5 | -0.9 |
CH2FCl | fluorochloromethane | 109.4 | 104.5 | 4.9 |
CH2ClI | chloroiodomethane | 108.7 | 106.5 | 2.2 |
CHFClBr | fluorochlorobromomethane | 108.5 | 105.6 | 2.9 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 106.5 | 104.5 | 2.0 |
HCCl | Chloromethylene | 101.4 | 98.5 | 2.9 |
mPW1PW91/3-21G for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | -0.9 |
Most positive difference | CHF2Cl | difluorochloromethane | 5.6 |