Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/3-21G
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1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.993 | 0.045 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.840 |
Highest value | COHBr | Formyl bromide | 2.061 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.982 | 1 | 2 |
CHBr | bromomethylene | 2.008 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.840 | 1 | 2 |
CH2Br | bromomethyl radical | 1.936 | 1 | 2 |
CH3Br | methyl bromide | 2.022 | 1 | 2 |
BrCN | Cyanogen bromide | 1.857 | 1 | 3 |
CBr2 | dibromomethylene | 2.050 | 1 | 2 |
2.050 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.865 | 2 | 3 |
COHBr | Formyl bromide | 2.061 | 1 | 4 |
CHBr2 | dibromomethyl radical | 1.936 | 1 | 3 |
1.936 | 1 | 4 | ||
CH2Br2 | dibromomethane | 2.009 | 1 | 4 |
2.009 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.995 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 2.035 | 1 | 3 |
C2H3Br | vinyl bromide | 1.960 | 1 | 3 |
C2H5Br | Ethyl bromide | 2.025 | 2 | 3 |
COBr2 | Carbonic dibromide | 2.027 | 1 | 3 |
2.027 | 1 | 4 | ||
CBr3 | tribromomethyl radical | 1.948 | 1 | 2 |
1.948 | 1 | 3 | ||
1.948 | 1 | 4 | ||
CHBr3 | bromoform | 2.008 | 1 | 3 |
2.008 | 1 | 4 | ||
2.008 | 1 | 5 | ||
CHBrCl2 | Methane, bromodichloro- | 1.982 | 1 | 3 |
CHClBr2 | Methane, dibromochloro- | 1.994 | 1 | 4 |
1.994 | 1 | 5 | ||
CHFClBr | fluorochlorobromomethane | 2.003 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 2.035 | 1 | 3 |
CHBr2F | dibromofluoromethane | 2.019 | 1 | 4 |
2.019 | 1 | 5 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 2.023 | 1 | 3 |
2.023 | 2 | 4 | ||
CH3CHBrCH3 | i-propyl bromide | 2.028 | 1 | 2 |
CH3CH2CH2Br | n-propyl bromide | 2.022 | 1 | 4 |
CBrCl3 | Methane, bromotrichloro- | 1.984 | 1 | 2 |
CF3Br | Bromotrifluoromethane | 2.010 | 1 | 2 |
CFBr3 | fluorotribromomethane | 2.021 | 1 | 3 |
2.021 | 1 | 4 | ||
2.021 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 2.006 | 1 | 4 |
2.006 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.993 | 1 | 2 |
CBrClF2 | Methane, bromochlorodifluoro- | 2.004 | 1 | 2 |
CBr4 | Carbon tetrabromide | 2.022 | 1 | 2 |
2.022 | 1 | 3 | ||
2.022 | 1 | 4 | ||
2.022 | 1 | 5 | ||
CH3CBr3 | 1,1,1-tribromoethane | 2.017 | 1 | 3 |
2.017 | 1 | 4 | ||
2.017 | 1 | 5 | ||
C2Br4 | tetrabromoethene | 1.946 | 1 | 3 |
1.946 | 1 | 4 | ||
1.946 | 2 | 5 | ||
1.946 | 2 | 6 |