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18 10 26 16 45

LSDA/cc-pVTZ 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
-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 C2H6N2O2 Dimethylnitroamine-0.035
Most positive difference CH3SO2NH2 methanesulfonamide0.455

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H6N2O2 Dimethylnitroamine 1.460 -0.035
CH3NO nitrosomethane 1.482 -0.032
CH3NC methyl isocyanide 1.426 -0.031
HCONHCH3 N-methylformamide 1.366 -0.023
HCONHCH3 N-methylformamide 1.459 -0.023
NH2CN cyanamide 1.347 -0.023
C3H3NO Oxazole 1.395 -0.020
CH2NH Methanimine 1.273 -0.012
CH2NOH formaldoxime 1.276 -0.011
C4H5N Pyrrole 1.370 -0.010
C(CN)4 tetracyanomethane 1.161 -0.008
NH2CONH2 Urea 1.378 -0.008
HNCNH diiminomethane 1.224 -0.007
C3H7N Cyclopropylamine 1.428 -0.007
HCN Hydrogen cyanide 1.156 -0.006
CN Cyano radical 1.172 -0.006
HNC hydrogen isocyanide 1.173 -0.006
C4H5N (E)-2-Butenenitrile 1.164 -0.005
C3H3NO Oxazole 1.292 -0.005
C4H5NO Isoxazole, 5-methyl- 1.310 -0.005
HCNO fulminic acid 1.168 -0.004
CN- cyanide anion 1.177 -0.004
CHONH2 formamide 1.350 -0.004
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 -0.003
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 -0.003
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 -0.003
CH3CN Acetonitrile 1.157 -0.002
FCN Cyanogen fluoride 1.159 -0.002
ClCN chlorocyanogen 1.161 -0.001
C4H5NO 3-Methylisoxazole 1.310 0.000
C4H5N Cyclopropanecarbonitrile 1.157 0.000
HCCCN Cyanoacetylene 1.161 0.001
NH2CN cyanamide 1.159 0.002
BrCN Cyanogen bromide 1.158 0.002
CH3NC methyl isocyanide 1.166 0.003
C2N2 Cyanogen 1.154 0.005
ZnCN Zinc monocyanide 1.142 0.018
C4N2 2-Butynedinitrile 1.140 0.024
CH3SO2NH2 methanesulfonamide 1.207 0.455