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	hartrees
Energy at 0K	-34.588842
Energy at 298.15K	-34.592887
HF Energy	-34.588842
Nuclear repulsion energy	17.152545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2665	2572	96.10
2	A₁	2260	2181	152.98
3	A₁	1206	1164	112.62
4	A₁	674	651	154.74
5	E	2216	2138	362.63
5	E	2216	2138	362.62
6	E	1300	1254	10.87
6	E	1300	1254	10.87
7	E	1135	1095	16.44
7	E	1135	1095	16.44
8	E	468	452	0.39
8	E	468	452	0.39

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.465
B2	0.000	0.000	0.516
H3	0.000	0.000	1.711
H4	0.000	1.155	0.034
H5	1.000	-0.578	0.034
H6	-1.000	-0.578	0.034

	Li1	B2	H3	H4	H5	H6
Li1		1.9813	3.1756	1.8920	1.8920	1.8920
B2	1.9813		1.1943	1.2519	1.2519	1.2519
H3	3.1756	1.1943		2.0364	2.0364	2.0364
H4	1.8920	1.2519	2.0364		2.0006	2.0006
H5	1.8920	1.2519	2.0364	2.0006		2.0006
H6	1.8920	1.2519	2.0364	2.0006	2.0006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.316
Li1	B2	H5	67.316	Li1	B2	H6	67.316
Li1	H4	B2	75.058	Li1	H5	B2	75.058
Li1	H6	B2	75.058	H3	B2	H4	112.684
H3	B2	H5	112.684	H3	B2	H6	112.684
H4	B2	H5	106.076	H4	B2	H6	106.076
H5	B2	H6	106.076

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

using model chemistry: B3LYP/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	0.497
2	B	-0.456
3	H	-0.007
4	H	-0.011
5	H	-0.011
6	H	-0.011

	x	y	z	Total
	0.000	0.000	-6.175	6.175
CHELPG
AIM
ESP

<r²>	21.664
(<r²>)^1/2	4.654

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

using model chemistry: B3LYP/3-21G

States and conformations

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