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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0 | ||||||||||||||||||||||||||||||||||||||||
-0.040 | -0.030 | -0.020 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C2H5Br | Ethyl bromide | -0.032 |
Most positive difference | CBr | Carbon monobromide | 0.067 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C2H5Br | Ethyl bromide | 1.950 | -0.032 |
CH3Br | methyl bromide | 1.934 | -0.028 |
CH2BrCl | Methane, bromochloro- | 1.928 | -0.023 |
CBrCl3 | Methane, bromotrichloro- | 1.944 | -0.021 |
CH2Br2 | dibromomethane | 1.925 | -0.011 |
C2H3Br | vinyl bromide | 1.884 | -0.011 |
CHFClBr | fluorochlorobromomethane | 1.928 | -0.005 |
COBr2 | Carbonic dibromide | 1.917 | -0.002 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.932 | 0.006 |
CBr4 | Carbon tetrabromide | 1.942 | 0.007 |
BrCN | Cyanogen bromide | 1.789 | 0.009 |
HCCBr | bromoacetylene | 1.792 | 0.010 |
CH2BrF | Methane, bromofluoro- | 1.915 | 0.011 |
CF3Br | Bromotrifluoromethane | 1.923 | 0.028 |
CBr | Carbon monobromide | 1.821 | 0.067 |