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18 10 26 16 45

HSEh1PBE/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 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 C3H4N2 1H-Pyrazole-0.036
Most positive difference C2H4O3 trioxolane1240.874

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H4N2 1H-Pyrazole 1.360 -0.036
C6H5NH2 aniline 1.431 -0.034
C3H7NO dimethylformamide 1.391 -0.034
H2NCH2COOH Glycine 1.469 -0.030
C4H4N2 1,3-Diazine 1.350 -0.021
CH3CONH2 Acetamide 1.380 -0.021
C6H5NO2 Nitrobenzene 1.486 -0.020
C3H4N2 1H-Pyrazole 1.332 -0.020
C2H3NO Nitrosoethylene 1.439 -0.019
CH3CH2NH2 Ethylamine 1.475 -0.019
CHSNH2 thioformamide 1.358 -0.018
C4H5NO Isoxazole, 5-methyl- 1.310 -0.017
C5H11N Piperidine 1.472 -0.017
CH3NH2 methyl amine 1.471 -0.016
C2H8N2 Ethylenediamine 1.469 -0.015
HCONHCH3 N-methylformamide 1.366 -0.015
C2H5N Aziridine 1.475 -0.014
CH2N2 diazirine 1.482 -0.014
CH3NHCH3 Dimethylamine 1.462 -0.014
CH3NC methyl isocyanide 1.426 -0.013
C4H9N Pyrrolidine 1.469 -0.012
CH3CSNH2 Ethanethioamide 1.356 -0.012
C4H5NO 3-Methylisoxazole 1.310 -0.011
CH3NO nitrosomethane 1.482 -0.011
C3H3NO Oxazole 1.395 -0.010
HCONHCH3 N-methylformamide 1.459 -0.010
CH2NN diazomethane 1.300 -0.010
C5H5N Pyridine 1.340 -0.009
NH2CN cyanamide 1.347 -0.009
C4H4N2 Pyridazine 1.341 -0.008
C3H7NO dimethylformamide 1.453 -0.008
HCNO fulminic acid 1.168 -0.008
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 -0.007
CH3CH(NH2)COOH Alanine 1.471 -0.007
C3H3N3 1,3,5-Triazine 1.338 -0.006
CH2NOH formaldoxime 1.276 -0.006
CH2NH Methanimine 1.273 -0.005
C(CN)4 tetracyanomethane 1.161 -0.005
C4H4N2 Pyrazine 1.338 -0.005
N(CH3)3 Trimethylamine 1.451 -0.004
C4H4N2 Succinonitrile 1.161 -0.003
CH3CHNOH Acetaldoxime 1.276 -0.003
C3H2N2 Malononitrile 1.160 -0.003
C4H5N Cyclopropanecarbonitrile 1.157 -0.003
HNCS Isothiocyanic acid 1.207 -0.002
C3H3N acrylonitrile 1.164 -0.002
CN Cyano radical 1.172 -0.002
CH3NO2 Methane, nitro- 1.489 -0.001
CH(CN)3 tricyanomethane 1.158 -0.001
C4H5N (E)-2-Butenenitrile 1.164 -0.001
C3H3NO Oxazole 1.292 -0.001
HCN Hydrogen cyanide 1.156 -0.000
FCN Cyanogen fluoride 1.159 0.000
HNCNH diiminomethane 1.224 0.000
HNCO Isocyanic acid 1.214 0.000
C2H2N2O Furazan 1.303 0.001
ClCN chlorocyanogen 1.161 0.001
HNC hydrogen isocyanide 1.173 0.001
NH2CONH2 Urea 1.378 0.001
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.001
HCCCN Cyanoacetylene 1.161 0.001
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 0.001
C5H9N Pentanenitrile 1.159 0.001
CH3CN Acetonitrile 1.157 0.002
CF3CN Acetonitrile, trifluoro- 1.154 0.002
BrCN Cyanogen bromide 1.158 0.003
CN- cyanide anion 1.177 0.005
NH2CN cyanamide 1.159 0.005
CHONH2 formamide 1.350 0.005
C4H4N2 1,3-Diazine 1.328 0.006
C4H5N Pyrrole 1.370 0.006
C2H5CN ethyl cyanide 1.153 0.007
C2H6N2O2 Dimethylnitroamine 1.460 0.007
C3H7N Cyclopropylamine 1.428 0.007
CH3NC methyl isocyanide 1.166 0.007
C2N2 Cyanogen 1.154 0.007
ZnCN Zinc monocyanide 1.142 0.024
C4N2 2-Butynedinitrile 1.140 0.025
CH3SO2NH2 methanesulfonamide 1.207 0.471
C2H4O3 trioxolane124 1.303 0.874