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18 10 26 16 45

QCISD/6-31G** for rCN

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 bin.

histogram chart 50
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-0.100 0.000 0.100 0.200 0.300 0.400 0.500 0.600 0.700 0.800 0.900 1.000 1.100
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H7NO dimethylformamide-0.027
Most positive difference C2H4O3 trioxolane1240.889

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H7NO dimethylformamide 1.391 -0.027
H2NCH2COOH Glycine 1.469 -0.017
CHSNH2 thioformamide 1.358 -0.012
C6H5NO2 Nitrobenzene 1.486 -0.011
CH3CH2NH2 Ethylamine 1.475 -0.008
HCONHCH3 N-methylformamide 1.459 -0.006
CH3CSNH2 Ethanethioamide 1.356 -0.006
CH3NH2 methyl amine 1.471 -0.005
CH2N2 diazirine 1.482 -0.005
HCONHCH3 N-methylformamide 1.366 -0.005
C2H8N2 Ethylenediamine 1.469 -0.004
CH3NHCH3 Dimethylamine 1.462 -0.003
C4H9N Pyrrolidine 1.469 -0.003
C2H5N Aziridine 1.475 -0.002
C3H7NO dimethylformamide 1.453 -0.001
CH2NN diazomethane 1.300 -0.000
C3H3NO Oxazole 1.395 0.001
CH3NC methyl isocyanide 1.426 0.003
C2H2N2O Furazan 1.303 0.003
CH3NO2 Methane, nitro- 1.489 0.003
C3H3NO Oxazole 1.292 0.003
C4H4N2 Pyrazine 1.338 0.003
CH2NOH formaldoxime 1.276 0.005
HNCS Isothiocyanic acid 1.207 0.005
C(CN)4 tetracyanomethane 1.161 0.006
CH2NH Methanimine 1.273 0.006
CH3CHNOH Acetaldoxime 1.276 0.006
C4H5N Pyrrole 1.370 0.006
C3H2N2 Malononitrile 1.160 0.007
CH(CN)3 tricyanomethane 1.158 0.009
CH3NO nitrosomethane 1.482 0.009
CN Cyano radical 1.172 0.009
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.009
FCN Cyanogen fluoride 1.159 0.009
HNCO Isocyanic acid 1.214 0.010
HCN Hydrogen cyanide 1.156 0.010
CH3CN Acetonitrile 1.157 0.010
HNCNH diiminomethane 1.224 0.010
HCCCN Cyanoacetylene 1.161 0.010
HNC hydrogen isocyanide 1.173 0.011
C6H5CN phenyl cyanide 1.158 0.011
NH2CN cyanamide 1.159 0.012
BrCN Cyanogen bromide 1.158 0.012
NH2CN cyanamide 1.347 0.013
NH2CONH2 Urea 1.378 0.013
CN- cyanide anion 1.177 0.014
C2H5CN ethyl cyanide 1.153 0.015
C2N2 Cyanogen 1.154 0.015
CH3NC methyl isocyanide 1.166 0.017
ZnCN Zinc monocyanide 1.142 0.034
CH3SO2NH2 methanesulfonamide 1.207 0.474
C2H4O3 trioxolane124 1.303 0.889