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18 10 26 16 45

PBE1PBE/daug-cc-pVTZ for rCN

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


Differences greater than 0.004 are in the 0.004 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.020 -0.018 -0.016 -0.014 -0.012 -0.010 -0.008 -0.006 -0.004 -0.002 -0.000 0.002 0.004
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C2H3NO Nitrosoethylene-0.019
Most positive difference C2H5CN ethyl cyanide-0.003

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H3NO Nitrosoethylene 1.439 -0.019
CH3NH2 methyl amine 1.471 -0.017
CH3CSNH2 Ethanethioamide 1.356 -0.016
HCNO fulminic acid 1.168 -0.015
CN Cyano radical 1.172 -0.012
CH2NH Methanimine 1.273 -0.012
HCN Hydrogen cyanide 1.156 -0.010
CH3CN Acetonitrile 1.157 -0.008
HNCNH diiminomethane 1.224 -0.007
BrCN Cyanogen bromide 1.158 -0.006
C2H2N2O Furazan 1.303 -0.005
C2H5CN ethyl cyanide 1.153 -0.003