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18 10 26 16 45

MP2=FULL/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 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart histogram chart
histogram chart 5 histogram chart histogram chart
histogram chart 0 histogram chart 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-0.034
Most positive difference CH3SO2NH2 methanesulfonamide0.500

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CN Cyano radical 1.172 -0.034
C3H7NO dimethylformamide 1.391 -0.025
CHSNH2 thioformamide 1.358 -0.005
HCONHCH3 N-methylformamide 1.366 -0.004
HCONHCH3 N-methylformamide 1.459 -0.002
CH3NO nitrosomethane 1.482 -0.000
CH3NH2 methyl amine 1.471 -0.000
C3H3NO Oxazole 1.395 0.001
C3H7NO dimethylformamide 1.453 0.001
CH3CSNH2 Ethanethioamide 1.356 0.003
CH3NO2 Methane, nitro- 1.489 0.003
C4H5N Pyrrole 1.370 0.008
CH2NOH formaldoxime 1.276 0.013
NH2CONH2 Urea 1.378 0.015
CH2NH Methanimine 1.273 0.016
CHONH2 formamide 1.350 0.017
HNCNH diiminomethane 1.224 0.017
HNCS Isothiocyanic acid 1.207 0.018
C3H3NO Oxazole 1.292 0.018
HNC hydrogen isocyanide 1.173 0.019
HNCO Isocyanic acid 1.214 0.021
ZnCN Zinc monocyanide 1.142 0.022
HCN Hydrogen cyanide 1.156 0.026
C(CN)4 tetracyanomethane 1.161 0.026
FCN Cyanogen fluoride 1.159 0.027
CH3CN Acetonitrile 1.157 0.027
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.028
CH(CN)3 tricyanomethane 1.158 0.028
ClCN chlorocyanogen 1.161 0.029
CN- cyanide anion 1.177 0.030
BrCN Cyanogen bromide 1.158 0.032
C2H5CN ethyl cyanide 1.153 0.033
C2H2N2O Furazan 1.303 0.034
C2N2 Cyanogen 1.154 0.037
CH3SO2NH2 methanesulfonamide 1.207 0.500