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 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | 0.050 | 0.055 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CF3Br | Bromotrifluoromethane | 0.005 |
Most positive difference | CH2BrF | Methane, bromofluoro- | 0.032 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CF3Br | Bromotrifluoromethane | 1.923 | 0.005 |
CHFClBr | fluorochlorobromomethane | 1.928 | 0.015 |
CH2Br2 | dibromomethane | 1.925 | 0.021 |
HCCBr | bromoacetylene | 1.792 | 0.021 |
BrCN | Cyanogen bromide | 1.789 | 0.021 |
CH2BrCl | Methane, bromochloro- | 1.928 | 0.023 |
C2H5Br | Ethyl bromide | 1.950 | 0.023 |
CH3Br | methyl bromide | 1.934 | 0.024 |
CBr | Carbon monobromide | 1.821 | 0.032 |
CH2BrF | Methane, bromofluoro- | 1.915 | 0.032 |