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

CCSD=FULL/aug-cc-pVQZ

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


Values greater than 1.50 are in the 1.50 bin. Values less than 1.10 are in the 1.10 bin.

histogram chart 12 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 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
histogram chart 8 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
histogram chart 6 line line line line histogram chart line line histogram chart line line line line line line 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 line line line line line line line line line line 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 line 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 line line line histogram chart line line line line line line line
1.10 1.15 1.20 1.25 1.30 1.35 1.40 1.45 1.50
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.222 0.071

  Species Name Bond Length (Å)
Lowest value NH3CN+ cyanamide, amine protonated 1.145
Highest value NH3CN+ cyanamide, amine protonated 1.403

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CN- cyanide anion 1.171 1 2
CN Cyano radical 1.160 1 2
HCN Hydrogen cyanide 1.147 1 3
HCN+ hydrogen cyanide cation 1.205 1 3
H2CN Dihydrogen cyanide radical 1.240 1 2
CNH2 Aminomethylidyne radical 1.288 1 2
HCNH methyleneazane 1.228 1 2
CH2NH+ Methanimine cation 1.227 1 2
CHNH2 aminomethylene 1.305 1 2
NCN Cyanoimidogen 1.223 1 2
    1.223 1 3
LiCN lithium cyanide 1.170 2 3
CNN Diazocarbene 1.220 1 2
CN2 3H-Diazirin-3-ylidene 1.376 1 2
    1.376 1 3
NaCN Sodium Cyanide 1.169 1 2
AlCN Aluminum monocyanide 1.157 2 3
AlNC Aluminum isocyanide 1.173 2 3
NCO isocyanato radical 1.221 1 2
CNF iso cyanogen fluoride 1.167 1 2
BrCN Cyanogen bromide 1.151 1 2
HCNO fulminic acid 1.149 2 3
HNCNH diiminomethane 1.217 1 2
    1.217 1 3
NH3CN+ cyanamide, amine protonated 1.403 1 2
    1.145 1 3
NHCHSH Methanimidothioic acid 1.262 1 2