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 | BrCN | Cyanogen bromide | 0.051 |
Most positive difference | C2H5Br | Ethyl bromide | 0.067 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
BrCN | Cyanogen bromide | 1.789 | 0.051 |
C2H3Br | vinyl bromide | 1.884 | 0.059 |
CBr4 | Carbon tetrabromide | 1.942 | 0.059 |
CH2Br2 | dibromomethane | 1.925 | 0.059 |
CHBr3 | bromoform | 1.924 | 0.063 |
CH3Br | methyl bromide | 1.934 | 0.063 |
C2H5Br | Ethyl bromide | 1.950 | 0.067 |