return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

18 10 26 16 45

B3LYP/daug-cc-pVDZ for rCN

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


Differences greater than 0.012 are in the 0.012 bin. Differences less than -0.012 are in the -0.012 bin.

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

  Species Name Difference (Å)
Most negative difference C2H3NO Nitrosoethylene-0.012
Most positive difference C2H5CN ethyl cyanide0.008

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H3NO Nitrosoethylene 1.439 -0.012
CH3CSNH2 Ethanethioamide 1.356 -0.004
CH3NH2 methyl amine 1.471 -0.004
HCNO fulminic acid 1.168 -0.004
CH2NH Methanimine 1.273 -0.001
HCN Hydrogen cyanide 1.156 0.001
CN Cyano radical 1.172 0.002
CH3CN Acetonitrile 1.157 0.003
C2H2N2O Furazan 1.303 0.004
HNCNH diiminomethane 1.224 0.005
BrCN Cyanogen bromide 1.158 0.006
C2H5CN ethyl cyanide 1.153 0.008