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

QCISD(T)/6-311+G(3df,2p) 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
histogram chart 2 histogram chart histogram chart
histogram chart 0 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 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
C2H3NO Nitrosoethylene 1.439 -0.005
CH3NH2 methyl amine 1.471 -0.003
HCNO fulminic acid 1.168 -0.003
HCN Hydrogen cyanide 1.156 0.004
HNCS Isothiocyanic acid 1.207 0.004
CH2NH Methanimine 1.273 0.004
CH3NO2 Methane, nitro- 1.489 0.004
CH3CN Acetonitrile 1.157 0.005
C2H2N2O Furazan 1.303 0.005
HNCNH diiminomethane 1.224 0.005
BrCN Cyanogen bromide 1.158 0.008
C2H5CN ethyl cyanide 1.153 0.009