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	hartrees
Energy at 0K	-34.814585
Energy at 298.15K	-34.818687
HF Energy	-34.814585
Nuclear repulsion energy	17.465395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2606	2522	124.83
2	A₁	2257	2184	153.15
3	A₁	1237	1197	105.17
4	A₁	698	676	157.63
5	E	2216	2144	327.39
5	E	2216	2144	327.37
6	E	1279	1237	1.99
6	E	1279	1237	1.99
7	E	1118	1082	31.67
7	E	1118	1082	31.67
8	E	494	478	4.45
8	E	494	478	4.46

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.411
B2	0.000	0.000	0.502
H3	0.000	0.000	1.693
H4	0.000	1.141	0.010
H5	0.988	-0.571	0.010
H6	-0.988	-0.571	0.010

	Li1	B2	H3	H4	H5	H6
Li1		1.9129	3.1040	1.8225	1.8225	1.8225
B2	1.9129		1.1911	1.2429	1.2429	1.2429
H3	3.1040	1.1911		2.0337	2.0337	2.0337
H4	1.8225	1.2429	2.0337		1.9769	1.9769
H5	1.8225	1.2429	2.0337	1.9769		1.9769
H6	1.8225	1.2429	2.0337	1.9769	1.9769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.675
Li1	B2	H5	66.675	Li1	B2	H6	66.675
Li1	H4	B2	74.549	Li1	H5	B2	74.549
Li1	H6	B2	74.549	H3	B2	H4	113.325
H3	B2	H5	113.325	H3	B2	H6	113.325
H4	B2	H5	105.357	H4	B2	H6	105.357
H5	B2	H6	105.357

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

using model chemistry: B3LYP/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	1.729
3	H	-0.303
4	H	-0.465
5	H	-0.465
6	H	-0.465

	x	y	z	Total
	0.000	0.000	-5.901	5.901
CHELPG
AIM
ESP

<r²>	20.940
(<r²>)^1/2	4.576

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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