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	hartrees
Energy at 0K	-34.794108
Energy at 298.15K	-34.798189
HF Energy	-34.794108
Nuclear repulsion energy	17.296194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2631	2520	119.63
2	A₁	2268	2173	162.86
3	A₁	1236	1184	99.47
4	A₁	694	664	145.09
5	E	2227	2134	369.80
5	E	2227	2134	369.81
6	E	1285	1231	2.81
6	E	1285	1231	2.81
7	E	1129	1082	28.75
7	E	1129	1082	28.75
8	E	493	473	1.49
8	E	493	473	1.49

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		1.9939	1.9939
H5	1.8597	1.2481	2.0366	1.9939		1.9939
H6	1.8597	1.2481	2.0366	1.9939	1.9939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.265
Li1	B2	H5	67.265	Li1	B2	H6	67.265
Li1	H4	B2	74.493	Li1	H5	B2	74.492
Li1	H6	B2	74.492	H3	B2	H4	112.735
H3	B2	H5	112.735	H3	B2	H6	112.735
H4	B2	H5	106.019	H4	B2	H6	106.019
H5	B2	H6	106.019

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

using model chemistry: B3LYPultrafine/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>	21.170
(<r²>)^1/2	4.601

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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