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18 10 26 16 45

B97D3/3-21G* for rCN

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


Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 16
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 0.450 0.500 0.550
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HNCS Isothiocyanic acid-0.002
Most positive difference CH3SO2NH2 methanesulfonamide0.461

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HNCS Isothiocyanic acid 1.207 -0.002
CHSNH2 thioformamide 1.358 -0.000
CH3CSNH2 Ethanethioamide 1.356 0.005
HNCNH diiminomethane 1.224 0.008
HCNO fulminic acid 1.168 0.012
CH2NH Methanimine 1.273 0.014
CH(CN)3 tricyanomethane 1.158 0.014
HCN Hydrogen cyanide 1.156 0.015
CH3CN Acetonitrile 1.157 0.017
CH3NH2 methyl amine 1.471 0.018
CN Cyano radical 1.172 0.020
ICN Cyanogen iodide 1.160 0.020
C2H5CN ethyl cyanide 1.153 0.021
BrCN Cyanogen bromide 1.158 0.022
C2H3NO Nitrosoethylene 1.439 0.024
C4H5N Pyrrole 1.370 0.026
C2H2N2O Furazan 1.303 0.027
ZnCN Zinc monocyanide 1.142 0.038
CH3NO2 Methane, nitro- 1.489 0.043
CH3SO2NH2 methanesulfonamide 1.207 0.461