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	hartrees
Energy at 0K	-34.724194
Energy at 298.15K	-34.728304
HF Energy	-34.724194
Nuclear repulsion energy	17.372320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2628	2517	107.37
2	A₁	2260	2165	153.59
3	A₁	1228	1176	77.65
4	A₁	702	672	133.19
5	E	2245	2150	328.29
5	E	2245	2150	328.34
6	E	1276	1222	0.81
6	E	1276	1222	0.81
7	E	1100	1053	24.82
7	E	1100	1053	24.84
8	E	508	486	2.88
8	E	508	486	2.89

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.421
B2	0.000	0.000	0.502
H3	0.000	0.000	1.698
H4	0.000	1.150	0.018
H5	0.996	-0.575	0.018
H6	-0.996	-0.575	0.018

	Li1	B2	H3	H4	H5	H6
Li1		1.9231	3.1191	1.8421	1.8421	1.8421
B2	1.9231		1.1960	1.2478	1.2478	1.2478
H3	3.1191	1.1960		2.0360	2.0360	2.0360
H4	1.8421	1.2478	2.0360		1.9920	1.9920
H5	1.8421	1.2478	2.0360	1.9920		1.9920
H6	1.8421	1.2478	2.0360	1.9920	1.9920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.172
Li1	B2	H5	67.172	Li1	B2	H6	67.172
Li1	H4	B2	74.196	Li1	H5	B2	74.196
Li1	H6	B2	74.196	H3	B2	H4	112.828
H3	B2	H5	112.828	H3	B2	H6	112.828
H4	B2	H5	105.915	H4	B2	H6	105.915
H5	B2	H6	105.915

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

using model chemistry: HSEh1PBE/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	-0.103
2	B	-0.207
3	H	-0.058
4	H	0.123
5	H	0.123
6	H	0.123

	x	y	z	Total
	0.000	0.000	-5.839	5.839
CHELPG
AIM
ESP

<r²>	20.920
(<r²>)^1/2	4.574

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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