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18 10 26 16 45

B3PW91/6-311G* 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 C3H7NO dimethylformamide-0.030
Most positive difference C2H4O3 trioxolane1240.877

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H7NO dimethylformamide 1.391 -0.030
H2NCH2COOH Glycine 1.469 -0.025
CHSNH2 thioformamide 1.358 -0.020
C4H4N2 1,3-Diazine 1.350 -0.017
CH3CONH2 Acetamide 1.380 -0.017
CH3CH2NH2 Ethylamine 1.475 -0.015
C2H3NO Nitrosoethylene 1.439 -0.014
C5H11N Piperidine 1.472 -0.014
CH3CSNH2 Ethanethioamide 1.356 -0.013
HCONHCH3 N-methylformamide 1.366 -0.013
CH3NH2 methyl amine 1.471 -0.013
CH3NHCH3 Dimethylamine 1.462 -0.012
CH3NC methyl isocyanide 1.426 -0.011
CH2N2 diazirine 1.482 -0.011
C2H8N2 Ethylenediamine 1.469 -0.011
C4H4N2 Pyridazine 1.341 -0.011
C3H3NO Oxazole 1.395 -0.010
C(CN)4 tetracyanomethane 1.161 -0.010
C4H9N Pyrrolidine 1.469 -0.010
C2H5N Aziridine 1.475 -0.010
C2H6N2O2 Dimethylnitroamine 1.460 -0.010
CH2NN diazomethane 1.300 -0.009
C3H2N2 Malononitrile 1.160 -0.009
NH2CN cyanamide 1.347 -0.009
CH2NH Methanimine 1.273 -0.009
HCNO fulminic acid 1.168 -0.009
CH2NOH formaldoxime 1.276 -0.009
HCONHCH3 N-methylformamide 1.459 -0.009
C3H3N acrylonitrile 1.164 -0.008
C4H5N (E)-2-Butenenitrile 1.164 -0.008
CH(CN)3 tricyanomethane 1.158 -0.007
C3H7NO dimethylformamide 1.453 -0.007
C5H5N Pyridine 1.340 -0.007
CN Cyano radical 1.172 -0.007
C3H3N3 1,3,5-Triazine 1.338 -0.007
HCN Hydrogen cyanide 1.156 -0.007
HNCS Isothiocyanic acid 1.207 -0.006
CH3CHNOH Acetaldoxime 1.276 -0.006
C3H4N2 1H-Pyrazole 1.360 -0.006
FCN Cyanogen fluoride 1.159 -0.006
C4H4N2 Pyrazine 1.338 -0.006
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 -0.005
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 -0.005
ClCN chlorocyanogen 1.161 -0.005
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 -0.005
C3H4N2 1H-Pyrazole 1.332 -0.005
HNCO Isocyanic acid 1.214 -0.004
CH3CN Acetonitrile 1.157 -0.004
HNCNH diiminomethane 1.224 -0.004
C4H5NO Isoxazole, 5-methyl- 1.310 -0.004
CF3CN Acetonitrile, trifluoro- 1.154 -0.004
CH3NO nitrosomethane 1.482 -0.004
HNC hydrogen isocyanide 1.173 -0.003
ICN Cyanogen iodide 1.160 -0.003
CN- cyanide anion 1.177 -0.003
N(CH3)3 Trimethylamine 1.451 -0.003
C3H3NO Oxazole 1.292 -0.003
C6H5CN phenyl cyanide 1.158 -0.002
HCCCN Cyanoacetylene 1.161 -0.002
C4H5N Cyclopropanecarbonitrile 1.157 -0.002
CH3CH(NH2)COOH Alanine 1.471 -0.002
NH2CN cyanamide 1.159 -0.002
C2H2N2O Furazan 1.303 -0.002
BrCN Cyanogen bromide 1.158 -0.002
C4H5N Pyrrole 1.370 -0.001
C4H5NO 3-Methylisoxazole 1.310 0.000
C2H5CN ethyl cyanide 1.153 0.000
C2N2 Cyanogen 1.154 0.002
C4H4N2 1,3-Diazine 1.328 0.004
CH3NC methyl isocyanide 1.166 0.004
CH3NO2 Methane, nitro- 1.489 0.005
NH2CONH2 Urea 1.378 0.007
CHONH2 formamide 1.350 0.007
C3H7N Cyclopropylamine 1.428 0.010
ZnCN Zinc monocyanide 1.142 0.017
C4N2 2-Butynedinitrile 1.140 0.019
CH3SO2NH2 methanesulfonamide 1.207 0.475
C2H4O3 trioxolane124 1.303 0.877