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18 10 26 16 45

BLYP/cc-pVTZ 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-0.017
Most positive difference C2H4O3 trioxolane1240.926

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H7NO dimethylformamide 1.391 -0.017
H2NCH2COOH Glycine 1.469 -0.008
CHSNH2 thioformamide 1.358 -0.006
C4H4N2 1,3-Diazine 1.350 -0.004
CH3CONH2 Acetamide 1.380 -0.003
C2H3NO Nitrosoethylene 1.439 -0.003
C(CN)4 tetracyanomethane 1.161 -0.001
HCONHCH3 N-methylformamide 1.366 -0.001
C3H2N2 Malononitrile 1.160 -0.000
C4H4N2 Succinonitrile 1.161 0.001
CH2NH Methanimine 1.273 0.001
HCN Hydrogen cyanide 1.156 0.002
C3H3N acrylonitrile 1.164 0.002
CH3CSNH2 Ethanethioamide 1.356 0.002
CH(CN)3 tricyanomethane 1.158 0.002
C4H5N (E)-2-Butenenitrile 1.164 0.002
CH2NOH formaldoxime 1.276 0.002
CH2NN diazomethane 1.300 0.003
HNC hydrogen isocyanide 1.173 0.003
CH3NC methyl isocyanide 1.426 0.003
C3H3NO Oxazole 1.395 0.003
C5H9N Pentanenitrile 1.159 0.003
CN Cyano radical 1.172 0.003
NH2CN cyanamide 1.347 0.003
C4H4N2 Pyridazine 1.341 0.003
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.004
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 0.004
C5H11N Piperidine 1.472 0.004
CH3CH2NH2 Ethylamine 1.475 0.004
CN- cyanide anion 1.177 0.004
CH3CN Acetonitrile 1.157 0.004
CH3CHNOH Acetaldoxime 1.276 0.005
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 0.005
FCN Cyanogen fluoride 1.159 0.006
C5H5N Pyridine 1.340 0.006
CF3CN Acetonitrile, trifluoro- 1.154 0.006
ClCN chlorocyanogen 1.161 0.006
HNCNH diiminomethane 1.224 0.006
C3H3N3 1,3,5-Triazine 1.338 0.006
HNCS Isothiocyanic acid 1.207 0.006
C3H4N2 1H-Pyrazole 1.360 0.006
CH3NHCH3 Dimethylamine 1.462 0.007
C6H5CN phenyl cyanide 1.158 0.007
C4H4N2 Pyrazine 1.338 0.007
C4H5N Cyclopropanecarbonitrile 1.157 0.007
HCONHCH3 N-methylformamide 1.459 0.007
C2H6N2O2 Dimethylnitroamine 1.460 0.008
HNCO Isocyanic acid 1.214 0.008
CH3NH2 methyl amine 1.471 0.008
NH2CN cyanamide 1.159 0.008
C4H5NO Isoxazole, 5-methyl- 1.310 0.009
HCCCN Cyanoacetylene 1.161 0.009
BrCN Cyanogen bromide 1.158 0.009
C2H8N2 Ethylenediamine 1.469 0.009
C2H5CN ethyl cyanide 1.153 0.009
C4H9N Pyrrolidine 1.469 0.009
C3H3NO Oxazole 1.292 0.010
C3H4N2 1H-Pyrazole 1.332 0.010
C2H2N2O Furazan 1.303 0.011
C3H7NO dimethylformamide 1.453 0.011
CH3NC methyl isocyanide 1.166 0.011
C2N2 Cyanogen 1.154 0.012
C4H5NO 3-Methylisoxazole 1.310 0.013
C4H5N Pyrrole 1.370 0.013
N(CH3)3 Trimethylamine 1.451 0.014
C2H5N Aziridine 1.475 0.015
C4H4N2 1,3-Diazine 1.328 0.017
CH2N2 diazirine 1.482 0.018
NH2CONH2 Urea 1.378 0.021
CH3NO nitrosomethane 1.482 0.023
ZnCN Zinc monocyanide 1.142 0.027
C4N2 2-Butynedinitrile 1.140 0.031
CH3NO2 Methane, nitro- 1.489 0.032
CH3SO2NH2 methanesulfonamide 1.207 0.518
C2H4O3 trioxolane124 1.303 0.926