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-pVDZ
18 | |||||||||||||||||||||||||
16 | |||||||||||||||||||||||||
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.912 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.725 |
Highest value | C2H5Br | Ethyl bromide | 1.973 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.853 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.725 | 1 | 2 |
CH2Br | bromomethyl radical | 1.867 | 1 | 2 |
CH3Br | methyl bromide | 1.958 | 1 | 2 |
BrCN | Cyanogen bromide | 1.810 | 1 | 3 |
CBr2 | dibromomethylene | 1.918 | 1 | 2 |
1.918 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.812 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.879 | 1 | 3 |
1.879 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.946 | 1 | 4 |
1.946 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.951 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.947 | 1 | 3 |
C2H5Br | Ethyl bromide | 1.973 | 2 | 3 |
CBr3 | tribromomethyl radical | 1.895 | 1 | 2 |
1.895 | 1 | 3 | ||
1.895 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.949 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.943 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.938 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.939 | 1 | 4 |
1.939 | 1 | 5 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.970 | 1 | 3 |
1.970 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.967 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 1.928 | 1 | 2 |
CBr2ClF | dibromochlorofluoromethane | 1.946 | 1 | 4 |
1.946 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.947 | 1 | 2 |
C2Br4 | tetrabromoethene | 1.894 | 1 | 3 |
1.894 | 1 | 4 | ||
1.894 | 2 | 5 | ||
1.894 | 2 | 6 |