Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/3-21G*
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | 2.20 | 2.22 | 2.24 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.193 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ICN | Cyanogen iodide | 2.045 |
Highest value | CI4 | tetraiodomethane | 2.215 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3I | methyl iodide | 2.199 | 1 | 2 |
ICN | Cyanogen iodide | 2.045 | 1 | 2 |
CH2I2 | Diiodomethane | 2.191 | 1 | 2 |
2.191 | 1 | 3 | ||
CH2FI | fluoroiodomethane | 2.209 | 1 | 3 |
CH2BrI | bromoiodomethane | 2.193 | 1 | 3 |
CH2ClI | chloroiodomethane | 2.197 | 1 | 3 |
C2H3I | Vinyl iodide | 2.151 | 1 | 3 |
CHFClI | fluorochloroiodomethane | 2.201 | 1 | 5 |
CI4 | tetraiodomethane | 2.215 | 1 | 2 |
2.215 | 1 | 3 | ||
2.215 | 1 | 4 | ||
2.215 | 1 | 5 | ||
CCl3I | trichloroiodomethane | 2.207 | 1 | 2 |
CCl2I2 | dichlorodiiodomethane | 2.210 | 1 | 4 |
2.210 | 1 | 5 | ||
CFClBrI | fluorochlorobromoiodomethane | 2.201 | 1 | 5 |
CF2I2 | difluorodiiodomethane | 2.202 | 1 | 4 |
2.202 | 1 | 5 |