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

B1B95/STO-3G 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 60
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
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 aniline0.006
Most positive difference C2H4O3 trioxolane1240.931

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C6H5NH2 aniline 1.431 0.006
CH2NN diazomethane 1.300 0.017
HCONHCH3 N-methylformamide 1.459 0.017
CN- cyanide anion 1.177 0.020
C3H7NO dimethylformamide 1.453 0.020
C4H5N Pyrrole 1.370 0.029
C3H4N2 1H-Pyrazole 1.360 0.029
C3H3NO Oxazole 1.395 0.030
C3H7NO dimethylformamide 1.391 0.031
CH2NH Methanimine 1.273 0.031
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.032
CH3NH2 methyl amine 1.471 0.032
C4H4N2 Succinonitrile 1.161 0.032
C4H4N2 1,3-Diazine 1.350 0.032
HCN Hydrogen cyanide 1.156 0.032
CH3NC methyl isocyanide 1.426 0.032
CH3CH2NH2 Ethylamine 1.475 0.032
C4H5N (E)-2-Butenenitrile 1.164 0.033
H2NCH2COOH Glycine 1.469 0.033
HNC hydrogen isocyanide 1.173 0.033
C(CN)4 tetracyanomethane 1.161 0.033
C3H3N acrylonitrile 1.164 0.033
C3H2N2 Malononitrile 1.160 0.033
CH3CN Acetonitrile 1.157 0.033
C5H9N Pentanenitrile 1.159 0.034
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 0.034
ICN Cyanogen iodide 1.160 0.034
CH(CN)3 tricyanomethane 1.158 0.034
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 0.035
C4H5N Cyclopropanecarbonitrile 1.157 0.037
C2H8N2 Ethylenediamine 1.469 0.037
CN Cyano radical 1.172 0.037
C2H5CN ethyl cyanide 1.153 0.037
CHSNH2 thioformamide 1.358 0.038
C6H5CN phenyl cyanide 1.158 0.038
NH2CN cyanamide 1.159 0.039
ClCN chlorocyanogen 1.161 0.039
C4H9N Pyrrolidine 1.469 0.040
BrCN Cyanogen bromide 1.158 0.040
CH3NHCH3 Dimethylamine 1.462 0.040
C5H5N Pyridine 1.340 0.041
CH2NOH formaldoxime 1.276 0.041
CH3NC methyl isocyanide 1.166 0.042
CF3CN Acetonitrile, trifluoro- 1.154 0.042
C4H4N2 Pyridazine 1.341 0.043
C3H4N2 1H-Pyrazole 1.332 0.043
CH2N2 diazirine 1.482 0.043
C2H6N2O2 Dimethylnitroamine 1.460 0.044
C4H4N2 Pyrazine 1.338 0.044
C3H3N3 1,3,5-Triazine 1.338 0.045
FCN Cyanogen fluoride 1.159 0.045
HNCNH diiminomethane 1.224 0.045
HNCS Isothiocyanic acid 1.207 0.046
C2H5N Aziridine 1.475 0.047
CH3CHNOH Acetaldoxime 1.276 0.047
C3H3NO Oxazole 1.292 0.049
HCONHCH3 N-methylformamide 1.366 0.049
C2N2 Cyanogen 1.154 0.049
N(CH3)3 Trimethylamine 1.451 0.050
NH2CN cyanamide 1.347 0.052
C4H5NO Isoxazole, 5-methyl- 1.310 0.053
HNCO Isocyanic acid 1.214 0.055
C4H4N2 1,3-Diazine 1.328 0.055
C2H2N2O Furazan 1.303 0.055
C4H5NO 3-Methylisoxazole 1.310 0.058
C6H5NO2 Nitrobenzene 1.486 0.060
CH3CSNH2 Ethanethioamide 1.356 0.061
C3H7N Cyclopropylamine 1.428 0.061
CH3CONH2 Acetamide 1.380 0.064
C4N2 2-Butynedinitrile 1.140 0.065
CH3NO2 Methane, nitro- 1.489 0.077
NH2CONH2 Urea 1.378 0.083
ZnCN Zinc monocyanide 1.142 0.083
C2H3NO Nitrosoethylene 1.439 0.089
CH3NO nitrosomethane 1.482 0.094
CH3SO2NH2 methanesulfonamide 1.207 0.739
C2H4O3 trioxolane124 1.303 0.931