National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for B2H6 (Diborane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
2.65569 0.60646 0.55728
Rotational Constants from Gurvich
Calculated rotational constants for B2H6 (Diborane).

Point Group D2h

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rBB 1.763 1 2 Gurvich
rBH 1.200 1 5 Gurvich outer H
rBH 1.320 1 3 Gurvich bridging
aHBH 121 5 1 6 Gurvich outer H
aHBH 96.2 3 1 4 Gurvich bridging H
aBHB 83.8 1 3 2 Gurvich from symmetry
aHBH 109.2 3 1 5 Gurvich from symmetry
picture of Diborane

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-B 8

Atom x (Å) y (Å) z (Å)
B1 0.8800 0.0000 0.0000
B2 -0.8800 0.0000 0.0000
H3 0.0000 0.0000 0.9800
H4 0.0000 0.0000 -0.9800
H5 1.4618 1.0495 0.0000
H6 1.4618 -1.0495 0.0000
H7 -1.4618 1.0495 0.0000
H8 -1.4618 -1.0495 0.0000

Atom - Atom Distances (Å)

  B1 B2 H3 H4 H5 H6 H7 H8

Calculated geometries for B2H6 (Diborane).
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squib reference DOI
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  

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