Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/aug-cc-pVTZ
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1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.876 | 0.055 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.694 |
Highest value | CBr2Cl2 | dibromodichloromethane | 1.924 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.806 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.694 | 1 | 2 |
CH2Br | bromomethyl radical | 1.837 | 1 | 2 |
CH3Br | methyl bromide | 1.923 | 1 | 2 |
BrCN | Cyanogen bromide | 1.778 | 1 | 3 |
CBr2 | dibromomethylene | 1.863 | 1 | 2 |
1.863 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.783 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.842 | 1 | 3 |
1.842 | 1 | 4 | ||
CH2BrCl | Methane, bromochloro- | 1.917 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.918 | 1 | 3 |
CBr3 | tribromomethyl radical | 1.853 | 1 | 2 |
1.853 | 1 | 3 | ||
1.853 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.917 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.914 | 1 | 2 |
CHBr2F | dibromofluoromethane | 1.911 | 1 | 4 |
1.911 | 1 | 5 | ||
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.860 | 1 | 3 |
1.860 | 2 | 4 | ||
CF3Br | Bromotrifluoromethane | 1.910 | 1 | 2 |
CBr2ClF | dibromochlorofluoromethane | 1.918 | 1 | 4 |
1.918 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.920 | 1 | 2 |
CBr3Cl | tribromochloromethane | 1.922 | 1 | 3 |
1.922 | 1 | 4 | ||
1.922 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.924 | 1 | 4 |
1.924 | 1 | 5 |