Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
MP3=FULL/3-21G
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
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 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.833 |
Highest value | CH2BrF | Methane, bromofluoro- | 2.019 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.975 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.833 | 1 | 2 |
CH2Br | bromomethyl radical | 1.929 | 1 | 2 |
CH3Br | methyl bromide | 2.012 | 1 | 2 |
BrCN | Cyanogen bromide | 1.843 | 1 | 3 |
CBr2 | dibromomethylene | 2.013 | 1 | 2 |
2.013 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.856 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.928 | 1 | 3 |
1.928 | 1 | 4 | ||
CH2BrCl | Methane, bromochloro- | 1.985 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 2.019 | 1 | 3 |
CBr3 | tribromomethyl radical | 1.935 | 1 | 2 |
1.935 | 1 | 3 | ||
1.935 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.972 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.990 | 1 | 2 |
CHBr2F | dibromofluoromethane | 2.003 | 1 | 4 |
2.003 | 1 | 5 | ||
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.936 | 1 | 3 |
1.936 | 2 | 4 | ||
CF3Br | Bromotrifluoromethane | 1.994 | 1 | 2 |
CFBr3 | fluorotribromomethane | 2.003 | 1 | 3 |
2.003 | 1 | 4 | ||
2.003 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.990 | 1 | 4 |
1.990 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.979 | 1 | 2 |
CBr3Cl | tribromochloromethane | 1.993 | 1 | 3 |
1.993 | 1 | 4 | ||
1.993 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.982 | 1 | 4 |
1.982 | 1 | 5 |