Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | 0.050 | 0.055 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | ICN | Cyanogen iodide | 0.021 |
Most positive difference | CH2FI | fluoroiodomethane | 0.054 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
ICN | Cyanogen iodide | 1.992 | 0.021 |
CH2I2 | Diiodomethane | 2.135 | 0.035 |
CH3I | methyl iodide | 2.136 | 0.039 |
CF3I | trifluoroiodomethane | 2.144 | 0.042 |
C2H5I | Ethyl iodide | 2.151 | 0.052 |
CH2FI | fluoroiodomethane | 2.140 | 0.054 |