Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/cc-pVTZ-PP
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.877 | 0.047 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrCN | Cyanogen bromide | 1.780 |
Highest value | CH3Br | methyl bromide | 1.927 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.808 | 1 | 2 |
CH2Br | bromomethyl radical | 1.839 | 1 | 2 |
CH3Br | methyl bromide | 1.927 | 1 | 2 |
BrCN | Cyanogen bromide | 1.780 | 1 | 3 |
CHBr2 | dibromomethyl radical | 1.846 | 1 | 3 |
1.846 | 1 | 4 | ||
CH2BrCl | Methane, bromochloro- | 1.921 | 1 | 2 |
CH2BrI | bromoiodomethane | 1.917 | 1 | 2 |
CBr3 | tribromomethyl radical | 1.859 | 1 | 2 |
1.859 | 1 | 3 | ||
1.859 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.922 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 1.917 | 1 | 2 |
CBr2ClF | dibromochlorofluoromethane | 1.925 | 1 | 4 |
1.925 | 1 | 5 |