Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | 0.110 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | ICN | Cyanogen iodide | 0.035 |
Most positive difference | CH2FI | fluoroiodomethane | 0.075 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
ICN | Cyanogen iodide | 1.992 | 0.035 |
CH2I2 | Diiodomethane | 2.135 | 0.048 |
CI4 | tetraiodomethane | 2.157 | 0.050 |
CH3I | methyl iodide | 2.136 | 0.053 |
CH2ClI | chloroiodomethane | 2.137 | 0.056 |
CH2FI | fluoroiodomethane | 2.140 | 0.075 |