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 |
BLYP/6-311G*
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | 2.20 | 2.22 | 2.24 | 2.26 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.197 | 0.066 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ICN | Cyanogen iodide | 2.029 |
Highest value | CCl3I | trichloroiodomethane | 2.257 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3I | methyl iodide | 2.203 | 1 | 2 |
ICN | Cyanogen iodide | 2.029 | 1 | 2 |
CH2I2 | Diiodomethane | 2.199 | 1 | 2 |
2.199 | 1 | 3 | ||
CH2FI | fluoroiodomethane | 2.231 | 1 | 3 |
C2H5I | Ethyl iodide | 2.236 | 1 | 3 |
CCl3I | trichloroiodomethane | 2.257 | 1 | 2 |
CF3I | trifluoroiodomethane | 2.224 | 1 | 2 |