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18 10 26 16 45

M06-2X/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 30
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-0.017
Most positive difference CH3SO2NH2 methanesulfonamide0.468

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.017
HCONHCH3 N-methylformamide 1.366 -0.013
CH3CSNH2 Ethanethioamide 1.356 -0.011
CH3NH2 methyl amine 1.471 -0.011
HNCS Isothiocyanic acid 1.207 -0.010
CN Cyano radical 1.172 -0.009
C(CN)4 tetracyanomethane 1.161 -0.008
CH2NOH formaldoxime 1.276 -0.007
C3H3NO Oxazole 1.395 -0.007
HCONHCH3 N-methylformamide 1.459 -0.006
CH2NH Methanimine 1.273 -0.006
C2H3NO Nitrosoethylene 1.439 -0.005
CH(CN)3 tricyanomethane 1.158 -0.005
HCN Hydrogen cyanide 1.156 -0.004
CH3NO nitrosomethane 1.482 -0.003
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 -0.003
C3H3NO Oxazole 1.292 -0.002
C2H2N2O Furazan 1.303 -0.002
CH3CN Acetonitrile 1.157 -0.002
BrCN Cyanogen bromide 1.158 -0.001
HNCNH diiminomethane 1.224 -0.000
C4H5N Pyrrole 1.370 0.000
CN- cyanide anion 1.177 0.001
C2N2 Cyanogen 1.154 0.002
C2H5CN ethyl cyanide 1.153 0.003
CH3NO2 Methane, nitro- 1.489 0.004
NH2CONH2 Urea 1.378 0.004
CHONH2 formamide 1.350 0.008
ZnCN Zinc monocyanide 1.142 0.020
CH3SO2NH2 methanesulfonamide 1.207 0.468