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18 10 26 16 45

CCSD(T)/6-311G** 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 20
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-0.007
Most positive difference CH3SO2NH2 methanesulfonamide0.477

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.007
CH3NH2 methyl amine 1.471 0.001
HCNO fulminic acid 1.168 0.004
CH3NC methyl isocyanide 1.426 0.006
CH(CN)3 tricyanomethane 1.158 0.008
CH2NN diazomethane 1.300 0.008
HNCS Isothiocyanic acid 1.207 0.008
HCN Hydrogen cyanide 1.156 0.008
ClCN chlorocyanogen 1.161 0.009
CH3CN Acetonitrile 1.157 0.009
CH2NH Methanimine 1.273 0.010
NH2CN cyanamide 1.159 0.010
C2H2N2O Furazan 1.303 0.011
HNCNH diiminomethane 1.224 0.011
CH3NO2 Methane, nitro- 1.489 0.011
BrCN Cyanogen bromide 1.158 0.012
C2H5CN ethyl cyanide 1.153 0.014
CH3NC methyl isocyanide 1.166 0.016
NH2CN cyanamide 1.347 0.016
CH3SO2NH2 methanesulfonamide 1.207 0.477