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	hartrees
Energy at 0K	-34.251149
Energy at 298.15K	-34.255281
HF Energy	-34.251149
Nuclear repulsion energy	17.532399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2790	8.11
2	A₁	2356	2152	279.04
3	A₁	1258	1149	92.42
4	A₁	788	720	96.01
5	E	2350	2147	187.45
5	E	2350	2147	187.45
6	E	1362	1244	1.41
6	E	1362	1244	1.41
7	E	1235	1129	11.94
7	E	1235	1129	11.93
8	E	587	536	3.46
8	E	587	536	3.47

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.395
B2	0.000	0.000	0.498
H3	0.000	0.000	1.664
H4	0.000	1.152	0.010
H5	0.997	-0.576	0.010
H6	-0.997	-0.576	0.010

	Li1	B2	H3	H4	H5	H6
Li1		1.8932	3.0596	1.8170	1.8170	1.8170
B2	1.8932		1.1664	1.2505	1.2505	1.2505
H3	3.0596	1.1664		2.0154	2.0154	2.0154
H4	1.8170	1.2505	2.0154		1.9945	1.9945
H5	1.8170	1.2505	2.0154	1.9945		1.9945
H6	1.8170	1.2505	2.0154	1.9945	1.9945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.050
Li1	B2	H5	67.050	Li1	B2	H6	67.050
Li1	H4	B2	73.623	Li1	H5	B2	73.623
Li1	H6	B2	73.623	H3	B2	H4	112.950
H3	B2	H5	112.950	H3	B2	H6	112.950
H4	B2	H5	105.780	H4	B2	H6	105.780
H5	B2	H6	105.780

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

using model chemistry: PBEPBE/STO-3G

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	0.224
2	B	-0.146
3	H	-0.037
4	H	-0.013
5	H	-0.013
6	H	-0.013

	x	y	z	Total
	0.000	0.000	-4.634	4.634
CHELPG
AIM
ESP

<r²>	20.441
(<r²>)^1/2	4.521

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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