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 B-H

17 01 10 14 40

QCISD(TQ)=FULL/aug-cc-pVDZ

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


Values greater than 1.40 are in the 1.40 bin. Values less than 1.18 are in the 1.18 bin.

histogram chart 8 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 7 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 6 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 5 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 4 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 3 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 histogram chart line line line line line histogram chart line line line line line line line
histogram chart 2 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 histogram chart line line line line line histogram chart line line line line line line line
histogram chart 1 line histogram chart line line histogram chart line line histogram chart line line line line line line line line line 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 histogram chart line line histogram chart line line histogram chart line line line line line histogram chart line line line line line histogram chart line line histogram chart line line line line line histogram chart line line line line line line line
1.18 1.20 1.22 1.24 1.26 1.28 1.30 1.32 1.34 1.36 1.38 1.40
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.249 0.067

  Species Name Bond Length (Å)
Lowest value HBO Boron hydride oxide 1.181
Highest value HBHHBH Diborane(4) C2V 1.365

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
BH Boron monohydride 1.252 1 2
BH4 borohydride 1.303 1 2
    1.303 1 3
    1.198 1 4
    1.198 1 5
HBO Boron hydride oxide 1.181 1 2
HBBH Diborane(2) 1.189 1 3
    1.189 2 4
CH2BH methyleneborane 1.187 2 5
HBHHBH Diborane(4) C2V 1.365 1 3
    1.365 1 4
    1.186 1 5
    1.365 2 3
    1.365 2 4
    1.186 2 6
B2H4 Diborane(4) D2d 1.212 1 3
    1.212 1 4
    1.212 2 5
    1.212 2 6
CH3BH2 methylborane 1.210 2 6
    1.210 2 7
B2H6 Diborane 1.329 1 3
    1.329 1 4
    1.202 1 5
    1.202 1 6
    1.329 2 3
    1.329 2 4
    1.202 2 7
    1.202 2 8