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18 10 26 16 45

MP2=FULL/6-31+G** 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 60
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 CN Cyano radical-0.037
Most positive difference C2H4O3 trioxolane1240.894

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CN Cyano radical 1.172 -0.037
C3H7NO dimethylformamide 1.391 -0.030
H2NCH2COOH Glycine 1.469 -0.022
CH3CH2NH2 Ethylamine 1.475 -0.012
C2H8N2 Ethylenediamine 1.469 -0.009
CH3NH2 methyl amine 1.471 -0.009
CH3CONH2 Acetamide 1.380 -0.009
HCONHCH3 N-methylformamide 1.366 -0.008
CHSNH2 thioformamide 1.358 -0.008
HCONHCH3 N-methylformamide 1.459 -0.007
CH3NO nitrosomethane 1.482 -0.007
CH3NHCH3 Dimethylamine 1.462 -0.006
C4H9N Pyrrolidine 1.469 -0.005
C3H3NO Oxazole 1.395 -0.005
C3H7NO dimethylformamide 1.453 -0.003
C2H5N Aziridine 1.475 -0.002
CH3NC methyl isocyanide 1.426 -0.002
CH3NO2 Methane, nitro- 1.489 -0.001
CH3CSNH2 Ethanethioamide 1.356 -0.001
CH3CH(NH2)COOH Alanine 1.471 -0.001
C3H4N2 1H-Pyrazole 1.360 0.001
CH2N2 diazirine 1.482 0.001
N(CH3)3 Trimethylamine 1.451 0.003
C4H5N Pyrrole 1.370 0.003
NH2CN cyanamide 1.347 0.006
C4H4N2 Pyrazine 1.338 0.007
CH2NOH formaldoxime 1.276 0.008
NH2CONH2 Urea 1.378 0.009
CH3CHNOH Acetaldoxime 1.276 0.009
CH2NH Methanimine 1.273 0.010
HNCNH diiminomethane 1.224 0.011
C3H3NO Oxazole 1.292 0.012
HNCS Isothiocyanic acid 1.207 0.012
HNCO Isocyanic acid 1.214 0.012
HNC hydrogen isocyanide 1.173 0.013
C3H7N Cyclopropylamine 1.428 0.013
CH2NN diazomethane 1.300 0.015
C3H4N2 1H-Pyrazole 1.332 0.017
C3H3N acrylonitrile 1.164 0.019
C4H5N (E)-2-Butenenitrile 1.164 0.019
C3H2N2 Malononitrile 1.160 0.020
ZnCN Zinc monocyanide 1.142 0.020
CH3NC methyl isocyanide 1.166 0.020
HCN Hydrogen cyanide 1.156 0.021
C(CN)4 tetracyanomethane 1.161 0.021
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.022
CH3CN Acetonitrile 1.157 0.022
CH(CN)3 tricyanomethane 1.158 0.023
NH2CN cyanamide 1.159 0.023
FCN Cyanogen fluoride 1.159 0.023
ClCN chlorocyanogen 1.161 0.024
CN- cyanide anion 1.177 0.024
C4H5N Cyclopropanecarbonitrile 1.157 0.025
C6H5CN phenyl cyanide 1.158 0.025
C2H2N2O Furazan 1.303 0.026
BrCN Cyanogen bromide 1.158 0.026
HCCCN Cyanoacetylene 1.161 0.027
C2H5CN ethyl cyanide 1.153 0.027
C2N2 Cyanogen 1.154 0.032
CH3SO2NH2 methanesulfonamide 1.207 0.472
C2H4O3 trioxolane124 1.303 0.894