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	hartrees
Energy at 0K	-34.792206
Energy at 298.15K	-34.796206
HF Energy	-34.792206
Nuclear repulsion energy	17.247623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2545	2512	126.33
2	A₁	2191	2163	150.89
3	A₁	1192	1177	97.31
4	A₁	660	651	157.37
5	E	2153	2125	346.79
5	E	2153	2125	346.81
6	E	1239	1223	1.86
6	E	1239	1223	1.87
7	E	1084	1070	33.17
7	E	1084	1070	33.17
8	E	456	450	4.21
8	E	456	450	4.22

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.443
B2	0.000	0.000	0.511
H3	0.000	0.000	1.710
H4	0.000	1.151	0.021
H5	0.997	-0.576	0.021
H6	-0.997	-0.576	0.021

	Li1	B2	H3	H4	H5	H6
Li1		1.9541	3.1527	1.8621	1.8621	1.8621
B2	1.9541		1.1986	1.2512	1.2512	1.2512
H3	3.1527	1.1986		2.0439	2.0439	2.0439
H4	1.8621	1.2512	2.0439		1.9937	1.9937
H5	1.8621	1.2512	2.0439	1.9937		1.9937
H6	1.8621	1.2512	2.0439	1.9937	1.9937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.898
Li1	B2	H5	66.898	Li1	B2	H6	66.898
Li1	H4	B2	74.693	Li1	H5	B2	74.693
Li1	H6	B2	74.693	H3	B2	H4	113.102
H3	B2	H5	113.102	H3	B2	H6	113.102
H4	B2	H5	105.608	H4	B2	H6	105.608
H5	B2	H6	105.608

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.397
2	B	-0.466
3	H	0.037
4	H	0.011
5	H	0.011
6	H	0.011

	x	y	z	Total
	0.000	0.000	-6.091	6.091
CHELPG
AIM
ESP

	x	y	z
x	4.682	0.000	0.000
y	0.000	4.683	0.001
z	0.000	0.001	5.144

<r²>	21.367
(<r²>)^1/2	4.622

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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