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 |
HF/Def2TZVPP
8 | ||||||||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.135 | 0.035 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ICN | Cyanogen iodide | 1.996 |
Highest value | C2H5I | Ethyl iodide | 2.158 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3I | methyl iodide | 2.139 | 1 | 2 |
ICN | Cyanogen iodide | 1.996 | 1 | 2 |
CH2I2 | Diiodomethane | 2.126 | 1 | 2 |
2.126 | 1 | 3 | ||
CH2FI | fluoroiodomethane | 2.142 | 1 | 3 |
CH2BrI | bromoiodomethane | 2.127 | 1 | 3 |
CH2ClI | chloroiodomethane | 2.133 | 1 | 3 |
C2H3I | Vinyl iodide | 2.088 | 1 | 3 |
C2H5I | Ethyl iodide | 2.158 | 1 | 3 |
CHFClI | fluorochloroiodomethane | 2.139 | 1 | 5 |
CI4 | tetraiodomethane | 2.155 | 1 | 2 |
2.155 | 1 | 3 | ||
2.155 | 1 | 4 | ||
2.155 | 1 | 5 | ||
CCl3I | trichloroiodomethane | 2.153 | 1 | 2 |
CCl2I2 | dichlorodiiodomethane | 2.153 | 1 | 4 |
2.153 | 1 | 5 | ||
CFClBrI | fluorochlorobromoiodomethane | 2.148 | 1 | 5 |
CF2I2 | difluorodiiodomethane | 2.149 | 1 | 4 |
2.149 | 1 | 5 | ||
CF3I | trifluoroiodomethane | 2.132 | 1 | 2 |