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	hartrees
Energy at 0K	-34.562894
Energy at 298.15K	-34.566911
HF Energy	-34.562894
Nuclear repulsion energy	17.100971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2670	2549	96.65
2	A₁	2269	2166	146.37
3	A₁	1191	1137	98.86
4	A₁	664	634	163.16
5	E	2246	2144	349.12
5	E	2245	2144	349.13
6	E	1298	1239	11.57
6	E	1298	1239	11.57
7	E	1128	1077	13.69
7	E	1128	1077	13.69
8	E	457	436	0.62
8	E	457	436	0.62

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.476
B2	0.000	0.000	0.517
H3	0.000	0.000	1.713
H4	0.000	1.159	0.043
H5	1.003	-0.579	0.043
H6	-1.003	-0.579	0.043

	Li1	B2	H3	H4	H5	H6
Li1		1.9924	3.1883	1.9103	1.9103	1.9103
B2	1.9924		1.1958	1.2517	1.2517	1.2517
H3	3.1883	1.1958		2.0322	2.0322	2.0322
H4	1.9103	1.2517	2.0322		2.0069	2.0069
H5	1.9103	1.2517	2.0322	2.0069		2.0069
H6	1.9103	1.2517	2.0322	2.0069	2.0069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.766
Li1	B2	H5	67.766	Li1	B2	H6	67.766
Li1	H4	B2	74.895	Li1	H5	B2	74.895
Li1	H6	B2	74.895	H3	B2	H4	112.234
H3	B2	H5	112.234	H3	B2	H6	112.234
H4	B2	H5	106.572	H4	B2	H6	106.572
H5	B2	H6	106.572

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

using model chemistry: mPW1PW91/3-21G

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	0.545
2	B	-0.527
3	H	0.008
4	H	-0.009
5	H	-0.009
6	H	-0.009

	x	y	z	Total
	0.000	0.000	-6.371	6.371
CHELPG
AIM
ESP

<r²>	21.726
(<r²>)^1/2	4.661

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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