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	hartrees
Energy at 0K	-34.735285
Energy at 298.15K	-34.739391
HF Energy	-34.735285
Nuclear repulsion energy	17.427167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2610	2510	120.43
2	A₁	2259	2173	145.15
3	A₁	1220	1174	92.89
4	A₁	699	672	157.21
5	E	2242	2156	310.21
5	E	2242	2156	310.26
6	E	1271	1223	1.54
6	E	1271	1223	1.52
7	E	1098	1056	26.74
7	E	1098	1056	26.71
8	E	501	482	4.74
8	E	501	482	4.75

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.413
B2	0.000	0.000	0.501
H3	0.000	0.000	1.696
H4	0.000	1.146	0.013
H5	0.992	-0.573	0.013
H6	-0.992	-0.573	0.013

	Li1	B2	H3	H4	H5	H6
Li1		1.9144	3.1093	1.8293	1.8293	1.8293
B2	1.9144		1.1948	1.2456	1.2456	1.2456
H3	3.1093	1.1948		2.0362	2.0362	2.0362
H4	1.8293	1.2456	2.0362		1.9845	1.9845
H5	1.8293	1.2456	2.0362	1.9845		1.9845
H6	1.8293	1.2456	2.0362	1.9845	1.9845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.911
Li1	B2	H5	66.911	Li1	B2	H6	66.911
Li1	H4	B2	74.307	Li1	H5	B2	74.307
Li1	H6	B2	74.307	H3	B2	H4	113.089
H3	B2	H5	113.089	H3	B2	H6	113.089
H4	B2	H5	105.623	H4	B2	H6	105.623
H5	B2	H6	105.623

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	0.032
2	B	1.172
3	H	-0.215
4	H	-0.330
5	H	-0.330
6	H	-0.330

	x	y	z	Total
	0.000	0.000	-5.924	5.924
CHELPG
AIM
ESP

	x	y	z
x	4.478	0.000	0.000
y	0.000	4.480	0.001
z	0.000	0.001	4.859

<r²>	20.920
(<r²>)^1/2	4.574

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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