Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-311G**
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
2.15 | 2.16 | 2.16 | 2.16 | 2.16 | 2.16 | 2.17 | 2.17 | 2.17 | 2.17 | 2.17 | 2.18 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.161 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2I2 | Diiodomethane | 2.155 |
Highest value | CHFClI | fluorochloroiodomethane | 2.173 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3I | methyl iodide | 2.157 | 1 | 2 |
CH2I2 | Diiodomethane | 2.155 | 1 | 2 |
2.155 | 1 | 3 | ||
CH2FI | fluoroiodomethane | 2.168 | 1 | 3 |
CHFClI | fluorochloroiodomethane | 2.173 | 1 | 5 |