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	hartrees
Energy at 0K	-34.814032
Energy at 298.15K	-34.818112
HF Energy	-34.814032
Nuclear repulsion energy	17.464118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2607	2510	125.34
2	A₁	2261	2176	151.76
3	A₁	1233	1187	103.70
4	A₁	696	670	157.11
5	E	2223	2140	343.85
5	E	2223	2140	343.81
6	E	1277	1229	2.92
6	E	1277	1229	2.92
7	E	1118	1076	30.67
7	E	1118	1076	30.66
8	E	486	467	3.95
8	E	486	467	3.95

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.425
B2	0.000	0.000	0.505
H3	0.000	0.000	1.698
H4	0.000	1.148	0.018
H5	0.994	-0.574	0.018
H6	-0.994	-0.574	0.018

	Li1	B2	H3	H4	H5	H6
Li1		1.9305	3.1231	1.8439	1.8439	1.8439
B2	1.9305		1.1926	1.2467	1.2467	1.2467
H3	3.1231	1.1926		2.0343	2.0343	2.0343
H4	1.8439	1.2467	2.0343		1.9875	1.9875
H5	1.8439	1.2467	2.0343	1.9875		1.9875
H6	1.8439	1.2467	2.0343	1.9875	1.9875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.995
Li1	B2	H5	66.995	Li1	B2	H6	66.995
Li1	H4	B2	74.519	Li1	H5	B2	74.519
Li1	H6	B2	74.519	H3	B2	H4	113.005
H3	B2	H5	113.005	H3	B2	H6	113.005
H4	B2	H5	105.718	H4	B2	H6	105.718
H5	B2	H6	105.718

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

using model chemistry: B3LYP/Def2TZVPP

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	0.659
2	B	-0.573
3	H	0.014
4	H	-0.033
5	H	-0.033
6	H	-0.033

	x	y	z	Total
	0.000	0.000	-5.954	5.954
CHELPG
AIM
ESP

<r²>	20.975
(<r²>)^1/2	4.580

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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