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18 10 26 16 45

HSEh1PBE/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 35
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-0.023
Most positive difference CH3SO2NH2 methanesulfonamide0.468

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.023
C2H3NO Nitrosoethylene 1.439 -0.017
CH3CSNH2 Ethanethioamide 1.356 -0.016
HCONHCH3 N-methylformamide 1.366 -0.016
CH3NH2 methyl amine 1.471 -0.016
C3H3NO Oxazole 1.395 -0.013
C(CN)4 tetracyanomethane 1.161 -0.012
HCONHCH3 N-methylformamide 1.459 -0.012
CH2NOH formaldoxime 1.276 -0.011
HCNO fulminic acid 1.168 -0.011
CH2NH Methanimine 1.273 -0.010
CH(CN)3 tricyanomethane 1.158 -0.009
CN Cyano radical 1.172 -0.009
CH3NO nitrosomethane 1.482 -0.009
HNCS Isothiocyanic acid 1.207 -0.009
HCN Hydrogen cyanide 1.156 -0.008
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 -0.007
CH3CN Acetonitrile 1.157 -0.006
HNCNH diiminomethane 1.224 -0.006
C3H3NO Oxazole 1.292 -0.005
ICN Cyanogen iodide 1.160 -0.005
CN- cyanide anion 1.177 -0.005
C2H2N2O Furazan 1.303 -0.004
C4H5N Pyrrole 1.370 -0.003
BrCN Cyanogen bromide 1.158 -0.003
C2H5CN ethyl cyanide 1.153 -0.001
C2N2 Cyanogen 1.154 -0.000
CH3NO2 Methane, nitro- 1.489 0.000
NH2CONH2 Urea 1.378 0.004
CHONH2 formamide 1.350 0.005
ZnCN Zinc monocyanide 1.142 0.016
CH3SO2NH2 methanesulfonamide 1.207 0.468