Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/aug-cc-pVTZ
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.876 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.698 |
Highest value | C2H5Br | Ethyl bromide | 1.940 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.819 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.698 | 1 | 2 |
CH3Br | methyl bromide | 1.930 | 1 | 2 |
BrCN | Cyanogen bromide | 1.786 | 1 | 3 |
CBr2 | dibromomethylene | 1.881 | 1 | 2 |
1.881 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.788 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.848 | 1 | 3 |
1.848 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.918 | 1 | 4 |
1.918 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.922 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.924 | 1 | 3 |
C2H5Br | Ethyl bromide | 1.940 | 2 | 3 |
CBr3 | tribromomethyl radical | 1.860 | 1 | 2 |
1.860 | 1 | 3 | ||
1.860 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.923 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.916 | 1 | 4 |
1.916 | 1 | 5 | ||
CF3Br | Bromotrifluoromethane | 1.913 | 1 | 2 |
CBrCl2F | bromodichlorofluoromethane | 1.925 | 1 | 2 |