Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/3-21G
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1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.966 | 0.049 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.810 |
Highest value | CH2BrF | Methane, bromofluoro- | 2.024 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.951 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.810 | 1 | 2 |
CH2Br | bromomethyl radical | 1.912 | 1 | 2 |
CH3Br | methyl bromide | 2.004 | 1 | 2 |
BrCN | Cyanogen bromide | 1.826 | 1 | 3 |
CBr2 | dibromomethylene | 2.005 | 1 | 2 |
2.005 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.835 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.914 | 1 | 3 |
1.914 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.988 | 1 | 4 |
1.988 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.974 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 2.024 | 1 | 3 |
C2H5Br | Ethyl bromide | 2.014 | 2 | 3 |
CBr3 | tribromomethyl radical | 1.932 | 1 | 2 |
1.932 | 1 | 3 | ||
1.932 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.960 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.985 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 2.023 | 1 | 3 |
CHBr2F | dibromofluoromethane | 2.002 | 1 | 4 |
2.002 | 1 | 5 | ||
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.922 | 1 | 3 |
1.922 | 2 | 4 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 2.013 | 1 | 3 |
2.013 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2.010 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 1.998 | 1 | 2 |
CFBr3 | fluorotribromomethane | 2.002 | 1 | 3 |
2.002 | 1 | 4 | ||
2.002 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.986 | 1 | 4 |
1.986 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.973 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.997 | 1 | 2 |
1.997 | 1 | 3 | ||
1.997 | 1 | 4 | ||
1.997 | 1 | 5 | ||
CBr3Cl | tribromochloromethane | 1.983 | 1 | 3 |
1.983 | 1 | 4 | ||
1.983 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.971 | 1 | 4 |
1.971 | 1 | 5 | ||
CFClBrI | fluorochlorobromoiodomethane | 1.995 | 1 | 4 |
C2Br4 | tetrabromoethene | 1.923 | 1 | 3 |
1.923 | 1 | 4 | ||
1.923 | 2 | 5 | ||
1.923 | 2 | 6 |