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18 10 26 16 45

QCISD(T)=FULL/6-31+G** 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 18
histogram chart 16 histogram chart
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 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-0.005
Most positive difference CH3SO2NH2 methanesulfonamide0.481

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.005
CH3NH2 methyl amine 1.471 -0.003
CH3NO nitrosomethane 1.482 0.007
CH3NO2 Methane, nitro- 1.489 0.008
C4H5N Pyrrole 1.370 0.010
CH2NOH formaldoxime 1.276 0.010
C2H2N2O Furazan 1.303 0.012
CH2NH Methanimine 1.273 0.013
HNCS Isothiocyanic acid 1.207 0.013
CH(CN)3 tricyanomethane 1.158 0.014
HNCNH diiminomethane 1.224 0.015
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.015
HCN Hydrogen cyanide 1.156 0.015
CH3CN Acetonitrile 1.157 0.016
BrCN Cyanogen bromide 1.158 0.018
CN- cyanide anion 1.177 0.019
C2H5CN ethyl cyanide 1.153 0.021
C2N2 Cyanogen 1.154 0.022
CH3SO2NH2 methanesulfonamide 1.207 0.481