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18 10 26 16 45

PBEPBE/daug-cc-pVDZ 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 0 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-0.007
Most positive difference C2H5CN ethyl cyanide0.020

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H3NO Nitrosoethylene 1.439 -0.007
CH3NH2 methyl amine 1.471 -0.001
CH3CSNH2 Ethanethioamide 1.356 0.002
CH2NH Methanimine 1.273 0.008
HCNO fulminic acid 1.168 0.010
HCN Hydrogen cyanide 1.156 0.013
CN Cyano radical 1.172 0.013
HNCNH diiminomethane 1.224 0.014
CH3CN Acetonitrile 1.157 0.016
C2H2N2O Furazan 1.303 0.017
BrCN Cyanogen bromide 1.158 0.020
C2H5CN ethyl cyanide 1.153 0.020