Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.002 | 0.000 | 0.002 | 0.004 | 0.006 | 0.008 | 0.010 | 0.012 | 0.014 | 0.016 | 0.018 | 0.020 | 0.022 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3Cl | Methyl chloride | 0.003 |
Most positive difference | CH2BrCl | Methane, bromochloro- | 0.018 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3Cl | Methyl chloride | 1.785 | 0.003 |
CF3Cl | Methane, chlorotrifluoro- | 1.752 | 0.003 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.799 | 0.004 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.742 | 0.007 |
CH2Cl2 | Methylene chloride | 1.767 | 0.009 |
CH2ClCCCl | 1,3-dichloropropyne | 1.638 | 0.015 |
CH2ClCCCl | 1,3-dichloropropyne | 1.779 | 0.016 |
CF2Cl2 | difluorodichloromethane | 1.744 | 0.018 |
CH2BrCl | Methane, bromochloro- | 1.755 | 0.018 |