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18 10 26 16 45

B2PLYP/6-31G(2df,p) 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 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
-0.050 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 CHSNH2 thioformamide-0.017
Most positive difference CH3SO2NH2 methanesulfonamide0.463

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.017
HCONHCH3 N-methylformamide 1.366 -0.012
C2H3NO Nitrosoethylene 1.439 -0.012
CH3CSNH2 Ethanethioamide 1.356 -0.010
CH3CONH2 Acetamide 1.380 -0.010
CH3CH2NH2 Ethylamine 1.475 -0.009
CH3NHCH3 Dimethylamine 1.462 -0.009
CH3NH2 methyl amine 1.471 -0.007
CH3NC methyl isocyanide 1.426 -0.007
HCONHCH3 N-methylformamide 1.459 -0.007
C3H3NO Oxazole 1.395 -0.006
CH3CHNOH Acetaldoxime 1.276 -0.003
C3H3N acrylonitrile 1.164 -0.003
CH2NOH formaldoxime 1.276 -0.003
CH2NH Methanimine 1.273 -0.002
FCN Cyanogen fluoride 1.159 -0.001
HNCS Isothiocyanic acid 1.207 -0.001
N(CH3)3 Trimethylamine 1.451 -0.000
C(CN)4 tetracyanomethane 1.161 -0.000
HNC hydrogen isocyanide 1.173 0.001
HCCCN Cyanoacetylene 1.161 0.001
ClCN chlorocyanogen 1.161 0.001
C4H5N Pyrrole 1.370 0.001
HNCNH diiminomethane 1.224 0.001
C3H3NO Oxazole 1.292 0.002
CH(CN)3 tricyanomethane 1.158 0.003
HCN Hydrogen cyanide 1.156 0.003
CH3NO nitrosomethane 1.482 0.003
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.003
CH3CN Acetonitrile 1.157 0.004
CN- cyanide anion 1.177 0.006
CH3NC methyl isocyanide 1.166 0.006
CN Cyano radical 1.172 0.007
C2H2N2O Furazan 1.303 0.007
BrCN Cyanogen bromide 1.158 0.008
NH2CONH2 Urea 1.378 0.009
CH3NO2 Methane, nitro- 1.489 0.009
C3H7N Cyclopropylamine 1.428 0.009
C2H5CN ethyl cyanide 1.153 0.009
CHONH2 formamide 1.350 0.010
C2N2 Cyanogen 1.154 0.012
ZnCN Zinc monocyanide 1.142 0.027
CH3SO2NH2 methanesulfonamide 1.207 0.463