return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Bonds

18 10 26 16 45

HF/SDD for rCI

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-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 CF3I trifluoroiodomethane0.005
Most positive difference C2H5I Ethyl iodide0.061

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CF3I trifluoroiodomethane 2.144 0.005
ICN Cyanogen iodide 1.992 0.024
CH2ClI chloroiodomethane 2.137 0.026
CH2FI fluoroiodomethane 2.140 0.031
CH2I2 Diiodomethane 2.135 0.034
CI4 tetraiodomethane 2.157 0.049
CH3I methyl iodide 2.136 0.051
C2H5I Ethyl iodide 2.151 0.061