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18 10 26 16 45

mPW1PW91/daug-cc-pVDZ for rCN

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


Differences greater than 0.006 are in the 0.006 bin. Differences less than -0.018 are in the -0.018 bin.

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

  Species Name Difference (Å)
Most negative difference C2H3NO Nitrosoethylene-0.016
Most positive difference C2H5CN ethyl cyanide0.006

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H3NO Nitrosoethylene 1.439 -0.016
CH3NH2 methyl amine 1.471 -0.013
CH3CSNH2 Ethanethioamide 1.356 -0.011
HCNO fulminic acid 1.168 -0.007
CH2NH Methanimine 1.273 -0.005
CN Cyano radical 1.172 -0.002
HCN Hydrogen cyanide 1.156 -0.001
C2H2N2O Furazan 1.303 0.001
CH3CN Acetonitrile 1.157 0.001
HNCNH diiminomethane 1.224 0.001
BrCN Cyanogen bromide 1.158 0.004
C2H5CN ethyl cyanide 1.153 0.006