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

wB97X-D/CEP-31G for rCN

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


Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 14
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart histogram chart
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 0.450 0.500 0.550
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3NH2 methyl amine0.001
Most positive difference CH3SO2NH2 methanesulfonamide0.581

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3NH2 methyl amine 1.471 0.001
CHSNH2 thioformamide 1.358 0.007
HCNO fulminic acid 1.168 0.011
CH3CSNH2 Ethanethioamide 1.356 0.011
C2H3NO Nitrosoethylene 1.439 0.016
HCONHCH3 N-methylformamide 1.366 0.016
HCONHCH3 N-methylformamide 1.459 0.016
HNCNH diiminomethane 1.224 0.017
CH3NO2 Methane, nitro- 1.489 0.021
CH3NO nitrosomethane 1.482 0.022
CH2NOH formaldoxime 1.276 0.023
CH(CN)3 tricyanomethane 1.158 0.023
C4H5N Pyrrole 1.370 0.024
HCN Hydrogen cyanide 1.156 0.025
CH2NH Methanimine 1.273 0.027
ICN Cyanogen iodide 1.160 0.027
CH3CN Acetonitrile 1.157 0.027
BrCN Cyanogen bromide 1.158 0.029
CN Cyano radical 1.172 0.030
C2H2N2O Furazan 1.303 0.031
C2N2 Cyanogen 1.154 0.031
C2H5CN ethyl cyanide 1.153 0.032
ZnCN Zinc monocyanide 1.142 0.050
CH3SO2NH2 methanesulfonamide 1.207 0.581