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18 10 26 16 45

CCD/aug-cc-pVDZ for rCN

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 30
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
-0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 0.450 0.500 0.550
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CN Cyano radical-0.028
Most positive difference CH3SO2NH2 methanesulfonamide0.495

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CN Cyano radical 1.172 -0.028
CHSNH2 thioformamide 1.358 -0.007
HCONHCH3 N-methylformamide 1.366 -0.003
CH3CSNH2 Ethanethioamide 1.356 -0.001
HCNO fulminic acid 1.168 -0.000
HCONHCH3 N-methylformamide 1.459 0.001
CH3NH2 methyl amine 1.471 0.003
CH2NOH formaldoxime 1.276 0.006
CH3NO2 Methane, nitro- 1.489 0.007
C3H3NO Oxazole 1.395 0.007
CH3NO nitrosomethane 1.482 0.007
HNCS Isothiocyanic acid 1.207 0.007
C3H3NO Oxazole 1.292 0.009
CH(CN)3 tricyanomethane 1.158 0.009
C2H2N2O Furazan 1.303 0.009
CH2NH Methanimine 1.273 0.010
C4H5N Pyrrole 1.370 0.010
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.010
HCN Hydrogen cyanide 1.156 0.010
CH3CN Acetonitrile 1.157 0.011
BrCN Cyanogen bromide 1.158 0.013
HNCNH diiminomethane 1.224 0.013
CN- cyanide anion 1.177 0.015
C2N2 Cyanogen 1.154 0.016
C2H5CN ethyl cyanide 1.153 0.016
NH2CONH2 Urea 1.378 0.016
CHONH2 formamide 1.350 0.017
ZnCN Zinc monocyanide 1.142 0.021
CH3SO2NH2 methanesulfonamide 1.207 0.495