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)/cc-pVTZ
30 | |||||||||||||||||||||||||
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
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 |
---|---|
1.908 | 0.049 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.705 |
Highest value | C2H5Br | Ethyl bromide | 1.954 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.830 | 1 | 2 |
CHBr | bromomethylene | 1.865 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.705 | 1 | 2 |
CH2Br | bromomethyl radical | 1.850 | 1 | 2 |
CH3Br | methyl bromide | 1.941 | 1 | 2 |
BrCN | Cyanogen bromide | 1.794 | 1 | 3 |
CBr2 | dibromomethylene | 1.895 | 1 | 2 |
1.895 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.795 | 2 | 3 |
COHBr | Formyl bromide | 1.945 | 1 | 4 |
CHBr2 | dibromomethyl radical | 1.858 | 1 | 3 |
1.858 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.931 | 1 | 4 |
1.931 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.934 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.938 | 1 | 3 |
C2H5Br | Ethyl bromide | 1.954 | 2 | 3 |
COBr2 | Carbonic dibromide | 1.922 | 1 | 3 |
1.922 | 1 | 4 | ||
CBr3 | tribromomethyl radical | 1.873 | 1 | 2 |
1.873 | 1 | 3 | ||
1.873 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.935 | 1 | 3 |
CHClBr2 | Methane, dibromochloro- | 1.933 | 1 | 4 |
1.933 | 1 | 5 | ||
CHFClBr | fluorochlorobromomethane | 1.934 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.936 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.930 | 1 | 4 |
1.930 | 1 | 5 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.952 | 1 | 3 |
1.952 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.949 | 1 | 3 |
CBrCl3 | Methane, bromotrichloro- | 1.944 | 1 | 2 |
CF3Br | Bromotrifluoromethane | 1.929 | 1 | 2 |
CFBr3 | fluorotribromomethane | 1.936 | 1 | 3 |
1.936 | 1 | 4 | ||
1.936 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.938 | 1 | 4 |
1.938 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.940 | 1 | 2 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.936 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.940 | 1 | 2 |
1.940 | 1 | 3 | ||
1.940 | 1 | 4 | ||
1.940 | 1 | 5 | ||
C2Br4 | tetrabromoethene | 1.880 | 1 | 3 |
1.880 | 1 | 4 | ||
1.880 | 2 | 5 | ||
1.880 | 2 | 6 |