return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 O-C

17 01 10 14 40

QCISD(T)=FULL/6-311+G(3df,2p)

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


Values greater than 2.30 are in the 2.30 bin. Values less than 1.10 are in the 1.10 bin.

histogram chart 5 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 line line line line line line line line line
histogram chart 4 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 line line line line line line line line line
histogram chart 3 line line line 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 line line line line line line
histogram chart 2 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 line line line line line line line line line line line line
histogram chart 1 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 line line line line line line line histogram chart line line line line
histogram chart 0 line histogram chart line line histogram chart 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 line line line line histogram chart line line line line
1.10 1.20 1.30 1.40 1.50 1.60 1.70 1.80 1.90 2.00 2.10 2.20 2.30
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.439 0.385

  Species Name Bond Length (Å)
Lowest value CO Carbon monoxide 1.132
Highest value H2COO+ dioxymethyl cation 2.250

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.195 1 2
CO Carbon monoxide 1.132 1 2
HCO- formyl anion 1.243 1 3
H2CO- formaldehyde anion 1.289 1 2
CH3O- methoxy anion 1.342 1 2
CH2OH+ hydroxymethyl cation 1.247 1 2
H2COO dioxymethyl 2.243 2 5
    1.269 1 2
H2COO+ dioxymethyl cation 2.250 2 5
    1.256 1 2
C3H6O Acetone enol 1.368 2 4