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 O-B

17 01 10 14 40

QCISD/6-31G

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


Values greater than 1.42 are in the 1.42 bin. Values less than 1.22 are in the 1.22 bin.

histogram chart 6 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 5 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
histogram chart 4 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
histogram chart 3 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 line line line
histogram chart 2 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 histogram chart line line line line
histogram chart 1 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 histogram chart line line line line
histogram chart 0 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 histogram chart line line line line line histogram chart line line line line
1.22 1.24 1.26 1.28 1.30 1.32 1.34 1.36 1.38 1.40 1.42
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.302 0.057

  Species Name Bond Length (Å)
Lowest value HBO Boron hydride oxide 1.235
Highest value H3BO3 Boric acid 1.396

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
BO- boron monoxide anion 1.281 1 2
BO boron monoxide 1.244 1 2
BO+ boron monoxide cation 1.243 1 2
HBO Boron hydride oxide 1.235 1 3
BO2- Boron dioxide anion 1.289 1 2
    1.289 1 3
BO2+ Boron dioxide cation 1.318 1 2
    1.318 1 3
CH3BO Borane, methyloxo- 1.238 2 3
CH2BOH hydroxy(methylene)borane 1.355 2 3
H3BO3 Boric acid 1.396 1 2
    1.396 1 3
    1.396 1 4
B2O3 diboron trioxide 1.237 2 4
    1.237 3 5
    1.329 1 2
    1.329 1 3