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

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

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


Differences greater than 0.010 are in the 0.010 bin. Differences less than -0.014 are in the -0.014 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
-0.014 -0.012 -0.010 -0.008 -0.006 -0.004 -0.002 0.000 0.002 0.004 0.006 0.008 0.010
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CHSNH2 thioformamide-0.012
Most positive difference C2H5CN ethyl cyanide0.009

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.012
HCNO fulminic acid 1.168 -0.004
CH3NH2 methyl amine 1.471 -0.004
CH(CN)3 tricyanomethane 1.158 0.002
HNCS Isothiocyanic acid 1.207 0.002
HCN Hydrogen cyanide 1.156 0.003
CH3NO2 Methane, nitro- 1.489 0.004
CH2NH Methanimine 1.273 0.004
CH3CN Acetonitrile 1.157 0.004
C4H5N Pyrrole 1.370 0.004
HNCNH diiminomethane 1.224 0.005
BrCN Cyanogen bromide 1.158 0.007
C2H5CN ethyl cyanide 1.153 0.009