Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/3-21G
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
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6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.967 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.806 |
Highest value | CHBrF2 | Methane, bromodifluoro- | 2.035 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.952 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.806 | 1 | 2 |
CH2Br | bromomethyl radical | 1.910 | 1 | 2 |
CH3Br | methyl bromide | 2.001 | 1 | 2 |
BrCN | Cyanogen bromide | 1.828 | 1 | 3 |
CBr2 | dibromomethylene | 2.015 | 1 | 2 |
2.015 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.834 | 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- | 2.031 | 1 | 3 |
C2H5Br | Ethyl bromide | 2.011 | 2 | 3 |
CBr3 | tribromomethyl radical | 1.940 | 1 | 2 |
1.940 | 1 | 3 | ||
1.940 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.960 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.990 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 2.035 | 1 | 3 |
CHBr2F | dibromofluoromethane | 2.008 | 1 | 4 |
2.008 | 1 | 5 | ||
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.918 | 1 | 3 |
1.918 | 2 | 4 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 2.010 | 1 | 3 |
2.010 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2.007 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 2.010 | 1 | 2 |
CFBr3 | fluorotribromomethane | 2.005 | 1 | 3 |
2.005 | 1 | 4 | ||
2.005 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.988 | 1 | 4 |
1.988 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.975 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.996 | 1 | 2 |
1.996 | 1 | 3 | ||
1.996 | 1 | 4 | ||
1.996 | 1 | 5 | ||
CBr3Cl | tribromochloromethane | 1.982 | 1 | 3 |
1.982 | 1 | 4 | ||
1.982 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.970 | 1 | 4 |
1.970 | 1 | 5 | ||
CFClBrI | fluorochlorobromoiodomethane | 1.996 | 1 | 4 |
C2Br4 | tetrabromoethene | 1.919 | 1 | 3 |
1.919 | 1 | 4 | ||
1.919 | 2 | 5 | ||
1.919 | 2 | 6 |