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	hartrees
Energy at 0K	-34.726075
Energy at 298.15K	-34.730192
HF Energy	-34.726075
Nuclear repulsion energy	17.405461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2595	2490	128.32
2	A₁	2241	2150	148.18
3	A₁	1225	1176	105.17
4	A₁	705	676	160.16
5	E	2227	2137	329.83
5	E	2227	2137	329.85
6	E	1275	1224	3.16
6	E	1275	1224	3.15
7	E	1101	1057	24.71
7	E	1101	1057	24.72
8	E	512	492	4.37
8	E	512	492	4.38

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.412
B2	0.000	0.000	0.501
H3	0.000	0.000	1.699
H4	0.000	1.148	0.010
H5	0.995	-0.574	0.010
H6	-0.995	-0.574	0.010

	Li1	B2	H3	H4	H5	H6
Li1		1.9130	3.1105	1.8276	1.8276	1.8276
B2	1.9130		1.1975	1.2491	1.2491	1.2491
H3	3.1105	1.1975		2.0422	2.0422	2.0422
H4	1.8276	1.2491	2.0422		1.9891	1.9891
H5	1.8276	1.2491	2.0422	1.9891		1.9891
H6	1.8276	1.2491	2.0422	1.9891	1.9891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.840
Li1	B2	H5	66.840	Li1	B2	H6	66.840
Li1	H4	B2	74.232	Li1	H5	B2	74.232
Li1	H6	B2	74.232	H3	B2	H4	113.160
H3	B2	H5	113.160	H3	B2	H6	113.160
H4	B2	H5	105.543	H4	B2	H6	105.543
H5	B2	H6	105.543

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

using model chemistry: HSEh1PBE/6-311G*

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	0.471
2	B	-0.671
3	H	0.051
4	H	0.050
5	H	0.050
6	H	0.050

	x	y	z	Total
	0.000	0.000	-5.963	5.963
CHELPG
AIM
ESP

	x	y	z
x	3.974	0.000	0.000
y	0.000	3.976	0.001
z	0.000	0.001	4.660

<r²>	20.968
(<r²>)^1/2	4.579

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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