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18 10 26 16 45

CISD/6-31G 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 45
histogram chart 40 histogram chart
histogram chart 35 histogram chart
histogram chart 30 histogram chart
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 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-0.027
Most positive difference C2H4O3 trioxolane1240.977

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H7NO dimethylformamide 1.391 -0.027
HNCS Isothiocyanic acid 1.207 -0.019
H2NCH2COOH Glycine 1.469 -0.017
CHSNH2 thioformamide 1.358 -0.011
CH3CSNH2 Ethanethioamide 1.356 -0.007
HCONHCH3 N-methylformamide 1.366 -0.004
HCNO fulminic acid 1.168 -0.002
CH3CH2NH2 Ethylamine 1.475 -0.001
C(CN)4 tetracyanomethane 1.161 -0.001
C2H8N2 Ethylenediamine 1.469 -0.000
NH2CONH2 Urea 1.378 0.002
CH3NH2 methyl amine 1.471 0.004
CH(CN)3 tricyanomethane 1.158 0.005
CH3CH(NH2)COOH Alanine 1.471 0.006
C2H2N2O Furazan 1.303 0.006
C3H2N2 Malononitrile 1.160 0.006
CH3NO2 Methane, nitro- 1.489 0.007
CN Cyano radical 1.172 0.007
C6H5CN phenyl cyanide 1.158 0.008
CH2NOH formaldoxime 1.276 0.008
HCONHCH3 N-methylformamide 1.459 0.008
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.010
HNCNH diiminomethane 1.224 0.010
HCCCN Cyanoacetylene 1.161 0.012
C3H7NO dimethylformamide 1.453 0.012
C4H4N2 Pyrazine 1.338 0.013
C3H3NO Oxazole 1.292 0.014
CH3NC methyl isocyanide 1.426 0.014
C4H9N Pyrrolidine 1.469 0.015
CH3CN Acetonitrile 1.157 0.015
C2N2 Cyanogen 1.154 0.016
BrCN Cyanogen bromide 1.158 0.017
HNC hydrogen isocyanide 1.173 0.017
CH2NH Methanimine 1.273 0.017
C2H5CN ethyl cyanide 1.153 0.017
HCN Hydrogen cyanide 1.156 0.017
C4H5N Pyrrole 1.370 0.018
CHONH2 formamide 1.350 0.018
CH3NO nitrosomethane 1.482 0.018
ZnCN Zinc monocyanide 1.142 0.019
CH3NC methyl isocyanide 1.166 0.020
CN- cyanide anion 1.177 0.024
C3H3NO Oxazole 1.395 0.026
CH2N2 diazirine 1.482 0.040
CH3SO2NH2 methanesulfonamide 1.207 0.560
C2H4O3 trioxolane124 1.303 0.977