National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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II.B.3. (XII.A.3.)

List of experimental bond lengths for bond type rCN

Bond lengths in Å.
Click on an entry for more experimental geometry data.
bond type Species Name Length Comment
rC#N C4N2 2-Butynedinitrile 1.140
rC#N ZnCN Zinc monocyanide 1.142
rC#N C2H5CN ethyl cyanide 1.153
rC#N CF3CN Acetonitrile, trifluoro- 1.154
rC#N C2N2 Cyanogen 1.154
rC#N HCN Hydrogen cyanide 1.156
rC#N C5H7N Cyclobutanecarbonitrile 1.156
rC#N C4H5N Cyclopropanecarbonitrile 1.157
rC#N CH3CN Acetonitrile 1.157
rC#N CH(CN)3 tricyanomethane 1.158
rC#N BrCN Cyanogen bromide 1.158
rC#N C6H5CN phenyl cyanide 1.158
rC#N CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 !assumed
rC#N C5H9N Pentanenitrile 1.159
rC#N C5H9N Propanenitrile, 2,2-dimethyl- 1.159
rC#N FCN Cyanogen fluoride 1.159
rC#N NH2CN cyanamide 1.159
rC#N C3H2N2 Malononitrile 1.160
rC#N ICN Cyanogen iodide 1.160 re
rC#N HCCCN Cyanoacetylene 1.161
rC#N ClCN chlorocyanogen 1.161 re value
rC#N C(CN)4 tetracyanomethane 1.161
rC#N C4H4N2 Succinonitrile 1.161
rC#N C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 !assumed
rC#N C3H3N acrylonitrile 1.164
rC#N C4H5N (E)-2-Butenenitrile 1.164 !assumed
rC#N CH3NC methyl isocyanide 1.166 from CD3NC
rC#N HCNO fulminic acid 1.168
rC#N CN Cyano radical 1.172 re
rC#N HNC hydrogen isocyanide 1.173
rC#N CN- cyanide anion 1.177 re
rC=N HNCS Isothiocyanic acid 1.207
rC=N CH3SO2NH2 methanesulfonamide 1.207
rC=N HNCO Isocyanic acid 1.214
rC=N HNCNH diiminomethane 1.224 rs
rC=N CH2NH Methanimine 1.273
rC=N CH3CHNOH Acetaldoxime 1.276 !assumed
rC=N CH2NOH formaldoxime 1.276
rC=N C3H3NO Oxazole 1.292
rC=N CH2NN diazomethane 1.300 rs
rC=N C2H2N2S 1,3,4-Thiadiazole 1.303
rC=N C2H4O3 trioxolane124 1.303
rC=N C2H2N2O Furazan 1.303
rC=N C2H3N3 1H-1,2,4-Triazole 1.305 dependent, single N to side with a NH
rC=N C3H3NO Isoxazole 1.309
rC=N C4H5NO Isoxazole, 5-methyl- 1.310 !assumed
rC=N C4H5NO 3-Methylisoxazole 1.310 !assumed
rC=N C3H4N2 1H-Imidazole 1.314
rC:N C4H4N2 1,3-Diazine 1.328 to C inbetween
rC=N C2H3N3 1H-1,2,4-Triazole 1.329 N has no H
rC=N C3H4N2 1H-Pyrazole 1.332
rC:N C4H4N2 Pyrazine 1.338
rC=N C3H3N3 1,3,5-Triazine 1.338
rC:N C5H5N Pyridine 1.340
rC:N C4H4N2 Pyridazine 1.341
rCN NH2CN cyanamide 1.347
rCN C2H3N3 1H-1,2,4-Triazole 1.348 side where N has no H
rC:N C4H4N2 1,3-Diazine 1.350 from 3C side
rCN CHONH2 formamide 1.350
rCN CH3CSNH2 Ethanethioamide 1.356
rCN C4H4N2O2 Uracil 1.358
rCN CHSNH2 thioformamide 1.358
rCN C3H4N2 1H-Pyrazole 1.360
rCN C3H4N2 1H-Imidazole 1.364 to C inbetween 2 N
rCN HCONHCH3 N-methylformamide 1.366
rCN C4H5N Pyrrole 1.370
rCN C4H4N2O2 Uracil 1.371
rCN C4H4N2O2 Uracil 1.371
rCN C4H4N2O2 Uracil 1.376
rCN C2H3N3 1H-1,2,4-Triazole 1.377 both have H
rCN C3H4N2 1H-Imidazole 1.377 from =C to N with H
rCN NH2CONH2 Urea 1.378
rCN CH3CONH2 Acetamide 1.380
rCN C3H4N2 1H-Imidazole 1.382 from N w/o H
rCN C3H7NO dimethylformamide 1.391
rCN C3H3NO Oxazole 1.395
rCN CH3NC methyl isocyanide 1.426 from CD3NC
rCN C3H7N Cyclopropylamine 1.428
rCN C6H5NH2 aniline 1.431
rCN C2H3NO Nitrosoethylene 1.439
rCN CH2NCH3 N-methylmethanimine 1.440 assumed
rCN N(CH3)3 Trimethylamine 1.451
rCN C3H7NO dimethylformamide 1.453
rCN HCONHCH3 N-methylformamide 1.459
rCN C2H6N2O2 Dimethylnitroamine 1.460
rCN CH3NHCH3 Dimethylamine 1.462
rCN C4H9N Pyrrolidine 1.469
rCN C2H8N2 Ethylenediamine 1.469
rCN H2NCH2COOH Glycine 1.469
rCN CH3CH(NH2)COOH Alanine 1.471
rCN CH3NH2 methyl amine 1.471 r0
rCN C5H11N Piperidine 1.472
rCN C3H7N Azetidine 1.473
rCN C2H5N Aziridine 1.475
rCN CH3CH2NH2 Ethylamine 1.475
rCN CH2N2 diazirine 1.482
rCN CH3NO nitrosomethane 1.482
rCN C6H5NO2 Nitrobenzene 1.486
rCN CH3NO2 Methane, nitro- 1.489
rCN C(CH3)3NH2 2-Propanamine, 2-methyl- 1.492
 
Average 1.309 ±0.119
Min 1.140
Max 1.492