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

M06-2X/3-21G* for rCN

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


Differences greater than 0.500 are in the 0.500 bin. Differences less than -0.100 are in the -0.100 bin.

histogram chart 70
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 histogram chart
-0.100 -0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 0.450 0.500
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C6H5NH2 aniline-0.052
Most positive difference CH3SO2NH2 methanesulfonamide0.426

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C6H5NH2 aniline 1.431 -0.052
HNCO Isocyanic acid 1.214 -0.029
C3H7NO dimethylformamide 1.391 -0.025
C6H5NO2 Nitrobenzene 1.486 -0.022
CHSNH2 thioformamide 1.358 -0.011
CH3CONH2 Acetamide 1.380 -0.009
H2NCH2COOH Glycine 1.469 -0.008
HNCNH diiminomethane 1.224 -0.006
CH3CSNH2 Ethanethioamide 1.356 -0.005
HCONHCH3 N-methylformamide 1.366 -0.005
CH2NN diazomethane 1.300 -0.004
C(CN)4 tetracyanomethane 1.161 -0.003
C4H5N (E)-2-Butenenitrile 1.164 -0.002
C3H3N acrylonitrile 1.164 -0.002
C4H4N2 Pyridazine 1.341 -0.001
C3H2N2 Malononitrile 1.160 -0.001
C4H4N2 Succinonitrile 1.161 -0.001
C4H4N2 1,3-Diazine 1.350 -0.000
CH(CN)3 tricyanomethane 1.158 0.001
FCN Cyanogen fluoride 1.159 0.001
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 0.001
CN Cyano radical 1.172 0.001
NH2CONH2 Urea 1.378 0.001
ClCN chlorocyanogen 1.161 0.001
C5H9N Pentanenitrile 1.159 0.002
HCN Hydrogen cyanide 1.156 0.002
CH2NOH formaldoxime 1.276 0.002
CF3CN Acetonitrile, trifluoro- 1.154 0.002
CH2NH Methanimine 1.273 0.002
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.002
C2H6N2O2 Dimethylnitroamine 1.460 0.002
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 0.003
CH3CN Acetonitrile 1.157 0.003
HCCCN Cyanoacetylene 1.161 0.003
ICN Cyanogen iodide 1.160 0.003
CH3CH2NH2 Ethylamine 1.475 0.003
C6H5CN phenyl cyanide 1.158 0.004
C4H5N Cyclopropanecarbonitrile 1.157 0.005
BrCN Cyanogen bromide 1.158 0.005
C2H8N2 Ethylenediamine 1.469 0.005
CH3NH2 methyl amine 1.471 0.005
HNC hydrogen isocyanide 1.173 0.005
HCONHCH3 N-methylformamide 1.459 0.007
C2H2N2O Furazan 1.303 0.007
C2N2 Cyanogen 1.154 0.007
C2H5CN ethyl cyanide 1.153 0.008
C3H3NO Oxazole 1.292 0.008
C5H5N Pyridine 1.340 0.008
C3H4N2 1H-Pyrazole 1.360 0.009
CH3NC methyl isocyanide 1.426 0.009
CH3NHCH3 Dimethylamine 1.462 0.010
C3H4N2 1H-Pyrazole 1.332 0.010
C3H7NO dimethylformamide 1.453 0.011
C3H3N3 1,3,5-Triazine 1.338 0.011
C4H5NO Isoxazole, 5-methyl- 1.310 0.011
CN- cyanide anion 1.177 0.011
C4H5NO 3-Methylisoxazole 1.310 0.011
C4H4N2 Pyrazine 1.338 0.012
C4H4N2O2 Uracil 1.376 0.012
CH3NC methyl isocyanide 1.166 0.013
C4H9N Pyrrolidine 1.469 0.013
CH3NO2 Methane, nitro- 1.489 0.016
C4H5N Pyrrole 1.370 0.016
C3H7N Cyclopropylamine 1.428 0.019
CH3CH(NH2)COOH Alanine 1.471 0.019
C4H4N2 1,3-Diazine 1.328 0.019
N(CH3)3 Trimethylamine 1.451 0.021
C2H3NO Nitrosoethylene 1.439 0.021
C4H4N2O2 Uracil 1.358 0.023
ZnCN Zinc monocyanide 1.142 0.024
C4N2 2-Butynedinitrile 1.140 0.024
C4H4N2O2 Uracil 1.371 0.026
C3H3NO Oxazole 1.395 0.028
C2H5N Aziridine 1.475 0.035
C4H4N2O2 Uracil 1.371 0.041
CH3NO nitrosomethane 1.482 0.042
CH2N2 diazirine 1.482 0.055
C2H4O3 trioxolane124 1.303 0.158
CH3SO2NH2 methanesulfonamide 1.207 0.426