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: Calculated > Geometry > Calculated geometry > One type of bond

Compare Calculated Bonds for C-N

17 01 10 14 40

B2PLYP=FULLultrafine/aug-cc-pVTZ

Histogram of Bond lengths (in Å) vs number of species


Values greater than 1.55 are in the 1.55 bin. Values less than 1.10 are in the 1.10 bin.

histogram chart 16 line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 14 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 12 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 10 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 8 line line line line histogram chart line line line line line line line line line line line histogram chart line line line line line line line line line line line line line
histogram chart 6 line line line line histogram chart line line line line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line
histogram chart 4 line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line histogram chart line line line line line line line
histogram chart 2 line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line histogram chart line line line line line line line
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line
1.10 1.15 1.20 1.25 1.30 1.35 1.40 1.45 1.50 1.55
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.274 0.106

  Species Name Bond Length (Å)
Lowest value HNC+ hydrogen isocyanide cation 1.133
Highest value CH2N2 diazirine 1.478

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CN Cyano radical 1.171 1 2
HCN Hydrogen cyanide 1.153 1 3
HNC+ hydrogen isocyanide cation 1.133 1 2
CH2NH Methanimine 1.268 1 2
CH2NH+ Methanimine cation 1.225 1 2
CHNH2 aminomethylene 1.308 1 2
CH3NH2 methyl amine 1.462 1 2
CNN Diazocarbene 1.229 1 2
AlCN Aluminum monocyanide 1.165 2 3
AlNC Aluminum isocyanide 1.180 2 3
BrCN Cyanogen bromide 1.160 1 2
HCNO fulminic acid 1.162 2 3
HNCNH diiminomethane 1.221 1 2
    1.221 1 3
CH2N2 diazirine 1.478 1 2
    1.478 1 3
CH2NN diazomethane 1.296 1 2
CH3CN- acetonitrile anion 1.157 2 3
CH3CN Acetonitrile 1.156 2 3
CHONH2 formamide 1.356 1 3
CHSNH2 thioformamide 1.340 1 3
NHCHSH Methanimidothioic acid 1.267 1 2
HNCCNH Ethenediimine 1.244 1 3
    1.244 2 4
H2CNCN cyanamide, methylene 1.275 1 2
    1.162 3 4
    1.340 2 3
HOCH2CN cyanomethanol 1.156 2 7
CH3NCO methylisocyante 1.439 1 2
    1.199 2 3
C2H3NO Nitrosoethylene 1.420 2 3
NH2CONH2 Urea 1.370 1 3
    1.370 1 4
C2H5CN ethyl cyanide 1.156 3 4
CH3CHNOH Acetaldoxime 1.273 2 3
HCONHCH3 N-methylformamide 1.351 1 3
    1.452 3 4
C2H2N2O Furazan 1.305 2 4
    1.305 3 5
C3H3NO Isoxazole 1.308 2 4
C3H3NS Thiazole 1.301 2 4
    1.369 4 5
C4H5N Pyrrole 1.370 1 3
    1.370 1 4
NH(C2H5)2 diethylamine 1.456 1 2
    1.456 1 3
CH(CN)3 tricyanomethane 1.154 3 6
    1.154 4 7
    1.154 5 8
HN=C=C(CN)2 Dicyanoketenimine 1.199 2 3
    1.159 4 6
    1.159 5 7