Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/cc-pVTZ
40 | |||||||||||||||||||||||||||||||
35 | |||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.872 | 0.135 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CBr2F2 | Methane, dibromodifluoro- | 1.211 |
Highest value | C2H5Br | Ethyl bromide | 1.948 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.820 | 1 | 2 |
CHBr | bromomethylene | 1.854 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.699 | 1 | 2 |
CH2Br | bromomethyl radical | 1.843 | 1 | 2 |
CH3Br | methyl bromide | 1.936 | 1 | 2 |
BrCN | Cyanogen bromide | 1.787 | 1 | 3 |
CBr2 | dibromomethylene | 1.884 | 1 | 2 |
1.884 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.789 | 2 | 3 |
COHBr | Formyl bromide | 1.935 | 1 | 4 |
CHBr2 | dibromomethyl radical | 1.849 | 1 | 3 |
1.849 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.924 | 1 | 4 |
1.924 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.929 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.932 | 1 | 3 |
C2H5Br | Ethyl bromide | 1.948 | 2 | 3 |
COBr2 | Carbonic dibromide | 1.914 | 1 | 3 |
1.914 | 1 | 4 | ||
CBr3 | tribromomethyl radical | 1.864 | 1 | 2 |
1.864 | 1 | 3 | ||
1.864 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.930 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.929 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.931 | 1 | 3 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.938 | 1 | 3 |
1.938 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.941 | 1 | 3 |
CBr2F2 | Methane, dibromodifluoro- | 1.211 | 1 | 2 |
1.356 | 1 | 3 | ||
CBrCl3 | Methane, bromotrichloro- | 1.938 | 1 | 2 |
CF3Br | Bromotrifluoromethane | 1.925 | 1 | 2 |
CFBr3 | fluorotribromomethane | 1.930 | 1 | 3 |
1.930 | 1 | 4 | ||
1.930 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.932 | 1 | 4 |
1.932 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.934 | 1 | 2 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.930 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.933 | 1 | 2 |
1.933 | 1 | 3 | ||
1.933 | 1 | 4 | ||
1.933 | 1 | 5 | ||
C2Br4 | tetrabromoethene | 1.873 | 1 | 3 |
1.873 | 1 | 4 | ||
1.873 | 2 | 5 | ||
1.873 | 2 | 6 |