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	hartrees
Energy at 0K	-34.716440
Energy at 298.15K	-34.720514
HF Energy	-34.716440
Nuclear repulsion energy	17.261079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2636	2507	117.31
2	A₁	2275	2164	156.73
3	A₁	1218	1159	87.88
4	A₁	691	657	147.94
5	E	2257	2146	351.29
5	E	2257	2146	351.29
6	E	1280	1218	2.64
6	E	1280	1217	2.63
7	E	1113	1058	23.78
7	E	1113	1058	23.78
8	E	494	470	1.84
8	E	494	470	1.85

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.441
B2	0.000	0.000	0.506
H3	0.000	0.000	1.706
H4	0.000	1.154	0.029
H5	0.999	-0.577	0.029
H6	-0.999	-0.577	0.029

	Li1	B2	H3	H4	H5	H6
Li1		1.9478	3.1478	1.8689	1.8689	1.8689
B2	1.9478		1.1999	1.2491	1.2491	1.2491
H3	3.1478	1.1999		2.0364	2.0364	2.0364
H4	1.8689	1.2491	2.0364		1.9990	1.9990
H5	1.8689	1.2491	2.0364	1.9990		1.9990
H6	1.8689	1.2491	2.0364	1.9990	1.9990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.507
Li1	B2	H5	67.507	Li1	B2	H6	67.507
Li1	H4	B2	74.356	Li1	H5	B2	74.356
Li1	H6	B2	74.356	H3	B2	H4	112.493
H3	B2	H5	112.493	H3	B2	H6	112.493
H4	B2	H5	106.288	H4	B2	H6	106.288
H5	B2	H6	106.288

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

using model chemistry: HSEh1PBE/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	0.254
2	B	-0.295
3	H	-0.021
4	H	0.021
5	H	0.021
6	H	0.021

	x	y	z	Total
	0.000	0.000	-5.991	5.991
CHELPG
AIM
ESP

	x	y	z
x	3.617	0.000	0.000
y	0.000	3.618	0.001
z	0.000	0.001	4.604

<r²>	21.190
(<r²>)^1/2	4.603

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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