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18 10 26 16 45

PBEPBE/6-311G* 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 80
histogram chart 70 histogram chart
histogram chart 60 histogram chart
histogram chart 50 histogram chart
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 C6H5NH2 aniline-0.033
Most positive difference C2H4O3 trioxolane1240.899

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C6H5NH2 aniline 1.431 -0.033
C3H7NO dimethylformamide 1.391 -0.019
H2NCH2COOH Glycine 1.469 -0.016
CHSNH2 thioformamide 1.358 -0.011
CH3CONH2 Acetamide 1.380 -0.008
CH3CH2NH2 Ethylamine 1.475 -0.007
C2H3NO Nitrosoethylene 1.439 -0.006
C4H4N2 1,3-Diazine 1.350 -0.006
CH3NC methyl isocyanide 1.426 -0.006
C5H11N Piperidine 1.472 -0.006
CH3CSNH2 Ethanethioamide 1.356 -0.004
CH3NH2 methyl amine 1.471 -0.004
C2H6N2O2 Dimethylnitroamine 1.460 -0.004
CH3NHCH3 Dimethylamine 1.462 -0.003
HCONHCH3 N-methylformamide 1.366 -0.003
C3H3NO Oxazole 1.395 -0.003
NH2CN cyanamide 1.347 -0.002
C2H8N2 Ethylenediamine 1.469 -0.001
HCONHCH3 N-methylformamide 1.459 -0.001
C4H9N Pyrrolidine 1.469 -0.001
CH2NN diazomethane 1.300 -0.001
C3H7NO dimethylformamide 1.453 -0.000
C4H4N2 Pyridazine 1.341 0.002
CH2NH Methanimine 1.273 0.002
C(CN)4 tetracyanomethane 1.161 0.003
C6H5NO2 Nitrobenzene 1.486 0.003
C3H4N2 1H-Pyrazole 1.360 0.003
C3H2N2 Malononitrile 1.160 0.004
C2H5N Aziridine 1.475 0.004
CH2NOH formaldoxime 1.276 0.004
C5H5N Pyridine 1.340 0.004
CH2N2 diazirine 1.482 0.004
C4H4N2 Succinonitrile 1.161 0.004
N(CH3)3 Trimethylamine 1.451 0.005
HCN Hydrogen cyanide 1.156 0.005
C3H3N acrylonitrile 1.164 0.005
CH(CN)3 tricyanomethane 1.158 0.005
C4H4N2 Pyrazine 1.338 0.005
C4H5N (E)-2-Butenenitrile 1.164 0.006
CN Cyano radical 1.172 0.006
HNCS Isothiocyanic acid 1.207 0.007
CH3CHNOH Acetaldoxime 1.276 0.007
HNCNH diiminomethane 1.224 0.007
C5H9N Pentanenitrile 1.159 0.007
HNCO Isocyanic acid 1.214 0.007
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.007
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 0.007
HNC hydrogen isocyanide 1.173 0.008
C4H5N Pyrrole 1.370 0.008
CH3CN Acetonitrile 1.157 0.008
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 0.008
CN- cyanide anion 1.177 0.008
FCN Cyanogen fluoride 1.159 0.008
C3H4N2 1H-Pyrazole 1.332 0.009
C3H3NO Oxazole 1.292 0.009
ClCN chlorocyanogen 1.161 0.009
C4H5NO Isoxazole, 5-methyl- 1.310 0.009
CF3CN Acetonitrile, trifluoro- 1.154 0.009
CH3CH(NH2)COOH Alanine 1.471 0.010
ICN Cyanogen iodide 1.160 0.010
C6H5CN phenyl cyanide 1.158 0.011
C4H5N Cyclopropanecarbonitrile 1.157 0.011
NH2CN cyanamide 1.159 0.012
C2H2N2O Furazan 1.303 0.012
HCCCN Cyanoacetylene 1.161 0.012
BrCN Cyanogen bromide 1.158 0.012
C2H5CN ethyl cyanide 1.153 0.013
CH3NO nitrosomethane 1.482 0.013
C4H5NO 3-Methylisoxazole 1.310 0.014
C4H4N2 1,3-Diazine 1.328 0.015
C2N2 Cyanogen 1.154 0.016
CH3NC methyl isocyanide 1.166 0.016
CHONH2 formamide 1.350 0.016
C3H7N Cyclopropylamine 1.428 0.018
NH2CONH2 Urea 1.378 0.018
CH3NO2 Methane, nitro- 1.489 0.020
ZnCN Zinc monocyanide 1.142 0.029
C4N2 2-Butynedinitrile 1.140 0.035
CH3SO2NH2 methanesulfonamide 1.207 0.505
C2H4O3 trioxolane124 1.303 0.899