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	hartrees
Energy at 0K	-34.794101
Energy at 298.15K	-34.798178
HF Energy	-34.794101
Nuclear repulsion energy	17.296057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2630	2526	119.72
2	A₁	2269	2178	162.95
3	A₁	1234	1185	99.60
4	A₁	693	666	144.94
5	E	2228	2139	369.82
5	E	2227	2139	369.79
6	E	1285	1234	2.81
6	E	1285	1234	2.80
7	E	1129	1085	28.75
7	E	1129	1085	28.75
8	E	491	471	1.52
8	E	491	471	1.52

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.436
B2	0.000	0.000	0.507
H3	0.000	0.000	1.704
H4	0.000	1.151	0.024
H5	0.997	-0.576	0.024
H6	-0.997	-0.576	0.024

	Li1	B2	H3	H4	H5	H6
Li1		1.9430	3.1407	1.8597	1.8597	1.8597
B2	1.9430		1.1977	1.2481	1.2481	1.2481
H3	3.1407	1.1977		2.0366	2.0366	2.0366
H4	1.8597	1.2481	2.0366		1.9938	1.9938
H5	1.8597	1.2481	2.0366	1.9938		1.9938
H6	1.8597	1.2481	2.0366	1.9938	1.9938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.263
Li1	B2	H5	67.263	Li1	B2	H6	67.263
Li1	H4	B2	74.495	Li1	H5	B2	74.495
Li1	H6	B2	74.495	H3	B2	H4	112.737
H3	B2	H5	112.737	H3	B2	H6	112.737
H4	B2	H5	106.017	H4	B2	H6	106.017
H5	B2	H6	106.017

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

using model chemistry: B3LYP/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	0.226
2	B	-0.214
3	H	-0.042
4	H	0.010
5	H	0.010
6	H	0.010

	x	y	z	Total
	0.000	0.000	-5.898	5.898
CHELPG
AIM
ESP

<r²>	21.171
(<r²>)^1/2	4.601

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

using model chemistry: B3LYP/6-31G*

States and conformations

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