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18 10 26 16 45

CCSD(T)/6-31G* 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 40
histogram chart 35 histogram chart
histogram chart 30 histogram chart
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 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 CHSNH2 thioformamide-0.009
Most positive difference CH3SO2NH2 methanesulfonamide0.485

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.009
CH3CH2NH2 Ethylamine 1.475 -0.003
CH3CSNH2 Ethanethioamide 1.356 -0.002
CH3NH2 methyl amine 1.471 0.000
C2H8N2 Ethylenediamine 1.469 0.001
CH3NHCH3 Dimethylamine 1.462 0.002
CH2N2 diazirine 1.482 0.003
CH2NN diazomethane 1.300 0.005
C2H5N Aziridine 1.475 0.005
CH3NC methyl isocyanide 1.426 0.006
CH3NO2 Methane, nitro- 1.489 0.006
C3H3NO Oxazole 1.395 0.007
C3H3NO Oxazole 1.292 0.009
HNCS Isothiocyanic acid 1.207 0.010
CH2NOH formaldoxime 1.276 0.011
CH3NO nitrosomethane 1.482 0.011
C(CN)4 tetracyanomethane 1.161 0.012
C3H3N acrylonitrile 1.164 0.012
C3H2N2 Malononitrile 1.160 0.012
CH2NH Methanimine 1.273 0.012
C2H2N2O Furazan 1.303 0.012
HNCO Isocyanic acid 1.214 0.013
HNC hydrogen isocyanide 1.173 0.014
CH(CN)3 tricyanomethane 1.158 0.014
HCN Hydrogen cyanide 1.156 0.015
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.015
ClCN chlorocyanogen 1.161 0.015
FCN Cyanogen fluoride 1.159 0.015
CH3CN Acetonitrile 1.157 0.016
HNCNH diiminomethane 1.224 0.016
NH2CN cyanamide 1.159 0.017
NH2CN cyanamide 1.347 0.017
HCCCN Cyanoacetylene 1.161 0.017
C6H5CN phenyl cyanide 1.158 0.017
BrCN Cyanogen bromide 1.158 0.018
NH2CONH2 Urea 1.378 0.018
CN- cyanide anion 1.177 0.019
C2H5CN ethyl cyanide 1.153 0.020
CH3NC methyl isocyanide 1.166 0.021
C2N2 Cyanogen 1.154 0.022
CH3SO2NH2 methanesulfonamide 1.207 0.485