National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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.1. (XV.A.)

Listing of experimental data for LiBH4 (Lithium borohydride)

Other names
lithium tetrahydroborate;
InChI=1S/BH4.Li/h1H4;/q-1;+1 UUKMSDRCXNLYOO-UHFFFAOYSA-N [Li+].[BH4-] lithium tetrahydroborate
State Conformation
1A1 C3V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for LiBH4 (Lithium borohydride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for LiBH4 (Lithium borohydride).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Lithium borohydride

Point Group C3v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4


Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å


Calculated geometries for LiBH4 (Lithium borohydride).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-Li 3
H-B 4
Li-B 1


Atom 1 Atom 2
Li1 B2
Li1 H4
Li1 H5
Li1 H6
B2 H3
B2 H4
B2 H5
B2 H6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for LiBH4 (Lithium borohydride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for LiBH4 (Lithium borohydride).