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

BLYP/TZVP 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 30
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 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 CHSNH2 thioformamide-0.004
Most positive difference CH3SO2NH2 methanesulfonamide0.544

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.004
C2H3NO Nitrosoethylene 1.439 -0.001
C(CN)4 tetracyanomethane 1.161 0.000
HCONHCH3 N-methylformamide 1.366 0.001
CH3CSNH2 Ethanethioamide 1.356 0.003
CH2NOH formaldoxime 1.276 0.003
CH(CN)3 tricyanomethane 1.158 0.003
HCN Hydrogen cyanide 1.156 0.003
CH2NH Methanimine 1.273 0.003
CN Cyano radical 1.172 0.004
C3H3NO Oxazole 1.395 0.005
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.005
HNCS Isothiocyanic acid 1.207 0.005
CN- cyanide anion 1.177 0.006
CH3CN Acetonitrile 1.157 0.006
HNCNH diiminomethane 1.224 0.006
CH3NH2 methyl amine 1.471 0.007
HCONHCH3 N-methylformamide 1.459 0.009
BrCN Cyanogen bromide 1.158 0.010
C2H5CN ethyl cyanide 1.153 0.011
C3H3NO Oxazole 1.292 0.011
C2H2N2O Furazan 1.303 0.011
C2N2 Cyanogen 1.154 0.014
C4H5N Pyrrole 1.370 0.015
NH2CONH2 Urea 1.378 0.021
CH3NO nitrosomethane 1.482 0.025
ZnCN Zinc monocyanide 1.142 0.028
CH3NO2 Methane, nitro- 1.489 0.036
CH3SO2NH2 methanesulfonamide 1.207 0.544