Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | 0.110 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH2ClCCCl | 1,3-dichloropropyne | -0.005 |
Most positive difference | CFCl | chlorofluoromethylene | 0.062 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH2ClCCCl | 1,3-dichloropropyne | 1.638 | -0.005 |
CH2Cl | chloromethyl radical | 1.691 | 0.010 |
CH3Cl | Methyl chloride | 1.785 | 0.015 |
CH2Cl2 | Methylene chloride | 1.767 | 0.020 |
CCl4 | Carbon tetrachloride | 1.767 | 0.020 |
CHCl3 | Chloroform | 1.762 | 0.021 |
CH2BrCl | Methane, bromochloro- | 1.755 | 0.022 |
CF3Cl | Methane, chlorotrifluoro- | 1.752 | 0.028 |
CHFClBr | fluorochlorobromomethane | 1.745 | 0.031 |
CF2Cl2 | difluorodichloromethane | 1.744 | 0.040 |
CH2ClCCCl | 1,3-dichloropropyne | 1.779 | 0.056 |
CFCl | chlorofluoromethylene | 1.714 | 0.062 |