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18 10 26 16 45

B1B95/6-311+G(3df,2p) for rCN

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


Differences greater than 0.035 are in the 0.035 bin. Differences less than -0.025 are in the -0.025 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.025 -0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CHSNH2 thioformamide-0.024
Most positive difference ZnCN Zinc monocyanide0.011

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.024
C2H3NO Nitrosoethylene 1.439 -0.021
CH3NH2 methyl amine 1.471 -0.018
CH3CSNH2 Ethanethioamide 1.356 -0.017
HCNO fulminic acid 1.168 -0.017
CH2NH Methanimine 1.273 -0.014
CH(CN)3 tricyanomethane 1.158 -0.014
CH2NN diazomethane 1.300 -0.013
HCN Hydrogen cyanide 1.156 -0.013
CN Cyano radical 1.172 -0.013
HNCS Isothiocyanic acid 1.207 -0.012
CH3CN Acetonitrile 1.157 -0.010
HNCNH diiminomethane 1.224 -0.009
C2H2N2O Furazan 1.303 -0.009
C4H5N Pyrrole 1.370 -0.008
BrCN Cyanogen bromide 1.158 -0.008
C2H5CN ethyl cyanide 1.153 -0.006
CH3NO2 Methane, nitro- 1.489 -0.004
ZnCN Zinc monocyanide 1.142 0.011