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

B97D3/3-21G for rCN

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


Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 bin.

histogram chart 80
histogram chart 70 histogram chart
histogram chart 60 histogram chart
histogram chart 50 histogram chart
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.100 0.000 0.100 0.200 0.300 0.400 0.500 0.600 0.700 0.800 0.900 1.000 1.100
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C6H5NH2 aniline-0.021
Most positive difference CH3SO2NH2 methanesulfonamide0.664

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C6H5NH2 aniline 1.431 -0.021
C3H7NO dimethylformamide 1.391 -0.014
HNCS Isothiocyanic acid 1.207 -0.009
H2NCH2COOH Glycine 1.469 -0.009
CHSNH2 thioformamide 1.358 -0.008
CH3CSNH2 Ethanethioamide 1.356 -0.002
C6H5NO2 Nitrobenzene 1.486 0.003
CH3CONH2 Acetamide 1.380 0.003
CH2NN diazomethane 1.300 0.005
C(CN)4 tetracyanomethane 1.161 0.006
C3H2N2 Malononitrile 1.160 0.008
HNCNH diiminomethane 1.224 0.008
C3H3N acrylonitrile 1.164 0.008
HNCO Isocyanic acid 1.214 0.009
ClCN chlorocyanogen 1.161 0.011
C4H4N2 1,3-Diazine 1.350 0.011
CH3NC methyl isocyanide 1.426 0.012
HCNO fulminic acid 1.168 0.012
FCN Cyanogen fluoride 1.159 0.012
HCCCN Cyanoacetylene 1.161 0.013
C4H4N2 Succinonitrile 1.161 0.013
CH2NH Methanimine 1.273 0.014
CH3CHNOH Acetaldoxime 1.276 0.014
C4H5N (E)-2-Butenenitrile 1.164 0.014
C2H6N2O2 Dimethylnitroamine 1.460 0.014
CH3NHCH3 Dimethylamine 1.462 0.014
CH(CN)3 tricyanomethane 1.158 0.014
HCN Hydrogen cyanide 1.156 0.015
C5H9N Pentanenitrile 1.159 0.015
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.016
C2H8N2 Ethylenediamine 1.469 0.016
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 0.016
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 0.016
C3H7NO dimethylformamide 1.453 0.016
CH3CH2NH2 Ethylamine 1.475 0.017
CH3CN Acetonitrile 1.157 0.017
C6H5CN phenyl cyanide 1.158 0.017
HNC hydrogen isocyanide 1.173 0.018
C4H4N2 Pyrazine 1.338 0.018
CH3NH2 methyl amine 1.471 0.018
C5H5N Pyridine 1.340 0.018
C4H5N Cyclopropanecarbonitrile 1.157 0.019
C3H4N2 1H-Pyrazole 1.360 0.019
ICN Cyanogen iodide 1.160 0.019
CN Cyano radical 1.172 0.020
BrCN Cyanogen bromide 1.158 0.020
CH3NC methyl isocyanide 1.166 0.021
C2H5CN ethyl cyanide 1.153 0.021
C2H5N Aziridine 1.475 0.022
C4H4N2O2 Uracil 1.376 0.022
C4H4N2 Pyridazine 1.341 0.023
C4H9N Pyrrolidine 1.469 0.023
N(CH3)3 Trimethylamine 1.451 0.024
C2H3NO Nitrosoethylene 1.439 0.024
CHONH2 formamide 1.350 0.025
C3H3NO Oxazole 1.292 0.025
C4H5N Pyrrole 1.370 0.026
NH2CONH2 Urea 1.378 0.026
CN- cyanide anion 1.177 0.026
C4H4N2O2 Uracil 1.358 0.026
C3H7N Cyclopropylamine 1.428 0.026
CH3CH(NH2)COOH Alanine 1.471 0.026
C2H2N2O Furazan 1.303 0.027
C2N2 Cyanogen 1.154 0.028
C3H3NO Oxazole 1.395 0.029
C4H4N2 1,3-Diazine 1.328 0.030
C3H4N2 1H-Pyrazole 1.332 0.030
C4H5NO Isoxazole, 5-methyl- 1.310 0.032
C4H5NO 3-Methylisoxazole 1.310 0.035
C4H4N2O2 Uracil 1.371 0.037
ZnCN Zinc monocyanide 1.142 0.038
CF3CN Acetonitrile, trifluoro- 1.154 0.042
CH3NO2 Methane, nitro- 1.489 0.044
C4N2 2-Butynedinitrile 1.140 0.045
C4H4N2O2 Uracil 1.371 0.053
CH2N2 diazirine 1.482 0.082
C3H3N3 1,3,5-Triazine 1.338 0.086
C2H4O3 trioxolane124 1.303 0.151
CH3SO2NH2 methanesulfonamide 1.207 0.664