Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVTZ
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.889 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.676 |
Highest value | CH3CBr3 | 1,1,1-tribromoethane | 1.932 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.800 | 1 | 2 |
CHBr | bromomethylene | 1.835 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.676 | 1 | 2 |
CH2Br | bromomethyl radical | 1.823 | 1 | 2 |
CBr2 | dibromomethylene | 1.873 | 1 | 2 |
1.873 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.769 | 2 | 3 |
COHBr | Formyl bromide | 1.930 | 1 | 4 |
CH2BrCl | Methane, bromochloro- | 1.919 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.924 | 1 | 3 |
COBr2 | Carbonic dibromide | 1.901 | 1 | 3 |
1.901 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.923 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.925 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.929 | 1 | 3 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.853 | 1 | 3 |
1.853 | 2 | 4 | ||
CFBr3 | fluorotribromomethane | 1.922 | 1 | 3 |
1.922 | 1 | 4 | ||
1.922 | 1 | 5 | ||
CBr3Cl | tribromochloromethane | 1.925 | 1 | 3 |
1.925 | 1 | 4 | ||
1.925 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.929 | 1 | 4 |
1.929 | 1 | 5 | ||
CH3CBr3 | 1,1,1-tribromoethane | 1.932 | 1 | 3 |
1.932 | 1 | 4 | ||
1.932 | 1 | 5 |