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18 10 26 16 45

BLYP/6-311+G(3df,2p) for rCN

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


Differences greater than 0.050 are in the 0.050 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C2H3NO Nitrosoethylene-0.006
Most positive difference CH3NO2 Methane, nitro-0.030

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H3NO Nitrosoethylene 1.439 -0.006
CHSNH2 thioformamide 1.358 -0.005
HCNO fulminic acid 1.168 0.001
CH(CN)3 tricyanomethane 1.158 0.001
HCN Hydrogen cyanide 1.156 0.001
CH2NH Methanimine 1.273 0.002
CH3CSNH2 Ethanethioamide 1.356 0.003
CN Cyano radical 1.172 0.003
CH3CN Acetonitrile 1.157 0.004
HNCNH diiminomethane 1.224 0.006
HNCS Isothiocyanic acid 1.207 0.007
CH3NH2 methyl amine 1.471 0.007
BrCN Cyanogen bromide 1.158 0.008
C2H5CN ethyl cyanide 1.153 0.009
C2H2N2O Furazan 1.303 0.010
C4H5N Pyrrole 1.370 0.013
ZnCN Zinc monocyanide 1.142 0.026
CH3NO2 Methane, nitro- 1.489 0.030