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18 10 26 16 45

LSDA/6-31G* 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 35
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 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 C3H7NO dimethylformamide-0.034
Most positive difference CH3SO2NH2 methanesulfonamide0.472

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H7NO dimethylformamide 1.391 -0.034
C2H6N2O2 Dimethylnitroamine 1.460 -0.030
CH3NC methyl isocyanide 1.426 -0.028
C3H7NO dimethylformamide 1.453 -0.023
HCONHCH3 N-methylformamide 1.459 -0.021
CH3NO nitrosomethane 1.482 -0.020
HCONHCH3 N-methylformamide 1.366 -0.018
C3H3NO Oxazole 1.395 -0.017
NH2CN cyanamide 1.347 -0.016
CH2N2 diazirine 1.482 -0.012
CH2NH Methanimine 1.273 -0.004
C3H7N Cyclopropylamine 1.428 -0.004
CH2NOH formaldoxime 1.276 -0.001
NH2CONH2 Urea 1.378 0.000
C3H3NO Oxazole 1.292 0.001
CHONH2 formamide 1.350 0.002
HNCNH diiminomethane 1.224 0.003
C4H5NO Isoxazole, 5-methyl- 1.310 0.003
C(CN)4 tetracyanomethane 1.161 0.004
HCN Hydrogen cyanide 1.156 0.006
CN Cyano radical 1.172 0.006
C4H5N (E)-2-Butenenitrile 1.164 0.007
C4H5NO 3-Methylisoxazole 1.310 0.008
HNC hydrogen isocyanide 1.173 0.008
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.008
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 0.008
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 0.009
CH3CN Acetonitrile 1.157 0.009
FCN Cyanogen fluoride 1.159 0.010
ClCN chlorocyanogen 1.161 0.010
CN- cyanide anion 1.177 0.011
C4H5N Cyclopropanecarbonitrile 1.157 0.012
BrCN Cyanogen bromide 1.158 0.013
HCCCN Cyanoacetylene 1.161 0.013
NH2CN cyanamide 1.159 0.014
CH3NC methyl isocyanide 1.166 0.016
C2N2 Cyanogen 1.154 0.017
ZnCN Zinc monocyanide 1.142 0.029
C4N2 2-Butynedinitrile 1.140 0.036
CH3SO2NH2 methanesulfonamide 1.207 0.472