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	hartrees
Energy at 0K	-34.534966
Energy at 298.15K	-34.539066
HF Energy	-34.534966
Nuclear repulsion energy	17.428684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2598	2557	78.70
2	A₁	2247	2211	128.69
3	A₁	1167	1148	55.67
4	A₁	713	702	118.38
5	E	2262	2226	249.63
5	E	2262	2226	249.58
6	E	1231	1212	0.25
6	E	1231	1212	0.25
7	E	1035	1019	11.95
7	E	1035	1019	11.95
8	E	518	510	2.97
8	E	518	510	2.97

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.408
B2	0.000	0.000	0.496
H3	0.000	0.000	1.697
H4	0.000	1.150	0.016
H5	0.996	-0.575	0.016
H6	-0.996	-0.575	0.016

	Li1	B2	H3	H4	H5	H6
Li1		1.9041	3.1047	1.8305	1.8305	1.8305
B2	1.9041		1.2006	1.2467	1.2467	1.2467
H3	3.1047	1.2006		2.0369	2.0369	2.0369
H4	1.8305	1.2467	2.0369		1.9927	1.9927
H5	1.8305	1.2467	2.0369	1.9927		1.9927
H6	1.8305	1.2467	2.0369	1.9927	1.9927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.340
Li1	B2	H5	67.340	Li1	B2	H6	67.340
Li1	H4	B2	73.722	Li1	H5	B2	73.722
Li1	H6	B2	73.722	H3	B2	H4	112.660
H3	B2	H5	112.660	H3	B2	H6	112.660
H4	B2	H5	106.102	H4	B2	H6	106.102
H5	B2	H6	106.102

All results from a given calculation for LiBH₄ (Lithium borohydride)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	Li	-0.203
2	B	-0.279
3	H	-0.044
4	H	0.175
5	H	0.175
6	H	0.175

	x	y	z	Total
	0.000	0.000	-5.597	5.597
CHELPG
AIM
ESP

<r²>	20.893
(<r²>)^1/2	4.571

All results from a given calculation for LiBH4 (Lithium borohydride)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for LiBH₄ (Lithium borohydride)