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	hartrees
Energy at 0K	-34.699366
Energy at 298.15K	-34.703378
HF Energy	-34.699366
Nuclear repulsion energy	17.155549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2654	2537	115.90
2	A₁	2264	2164	139.94
3	A₁	1170	1119	81.80
4	A₁	672	642	144.84
5	E	2251	2151	369.99
5	E	2251	2151	370.01
6	E	1276	1220	11.08
6	E	1276	1220	11.08
7	E	1126	1077	12.91
7	E	1126	1077	12.91
8	E	457	437	1.27
8	E	457	437	1.27

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.466
B2	0.000	0.000	0.509
H3	0.000	0.000	1.705
H4	0.000	1.161	0.049
H5	1.006	-0.581	0.049
H6	-1.006	-0.581	0.049

	Li1	B2	H3	H4	H5	H6
Li1		1.9749	3.1709	1.9083	1.9083	1.9083
B2	1.9749		1.1960	1.2493	1.2493	1.2493
H3	3.1709	1.1960		2.0231	2.0231	2.0231
H4	1.9083	1.2493	2.0231		2.0114	2.0114
H5	1.9083	1.2493	2.0231	2.0114		2.0114
H6	1.9083	1.2493	2.0231	2.0114	2.0114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	68.365
Li1	B2	H5	68.365	Li1	B2	H6	68.365
Li1	H4	B2	74.150	Li1	H5	B2	74.150
Li1	H6	B2	74.150	H3	B2	H4	111.635
H3	B2	H5	111.635	H3	B2	H6	111.635
H4	B2	H5	107.223	H4	B2	H6	107.223
H5	B2	H6	107.223

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

using model chemistry: PBE1PBE/6-31G

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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Number	Element	Mulliken
1	Li	0.481
2	B	-0.342
3	H	-0.027
4	H	-0.037
5	H	-0.037
6	H	-0.037

	x	y	z	Total
	0.000	0.000	-6.352	6.352
CHELPG
AIM
ESP

<r²>	21.562
(<r²>)^1/2	4.644

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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