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18 10 26 16 45

TPSSh/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 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-0.015
Most positive difference CH3SO2NH2 methanesulfonamide0.489

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.015
C2H3NO Nitrosoethylene 1.439 -0.011
CH3CSNH2 Ethanethioamide 1.356 -0.009
HCONHCH3 N-methylformamide 1.366 -0.008
C(CN)4 tetracyanomethane 1.161 -0.006
C3H3NO Oxazole 1.395 -0.006
CH2NH Methanimine 1.273 -0.004
CH3NH2 methyl amine 1.471 -0.003
CH2NOH formaldoxime 1.276 -0.003
CH(CN)3 tricyanomethane 1.158 -0.003
HCN Hydrogen cyanide 1.156 -0.003
HCONHCH3 N-methylformamide 1.459 -0.002
CN Cyano radical 1.172 -0.002
HNCS Isothiocyanic acid 1.207 -0.001
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 -0.001
CH3CN Acetonitrile 1.157 -0.000
HNCNH diiminomethane 1.224 0.001
CN- cyanide anion 1.177 0.001
ICN Cyanogen iodide 1.160 0.001
C3H3NO Oxazole 1.292 0.002
BrCN Cyanogen bromide 1.158 0.003
C2H2N2O Furazan 1.303 0.004
C2H5CN ethyl cyanide 1.153 0.004
C4H5N Pyrrole 1.370 0.004
C2N2 Cyanogen 1.154 0.006
CH3NO nitrosomethane 1.482 0.008
NH2CONH2 Urea 1.378 0.013
CH3NO2 Methane, nitro- 1.489 0.015
ZnCN Zinc monocyanide 1.142 0.022
CH3SO2NH2 methanesulfonamide 1.207 0.489