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	hartrees
Energy at 0K	-34.711962
Energy at 298.15K	-34.716041
HF Energy	-34.711962
Nuclear repulsion energy	17.265325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2640	2509	116.02
2	A₁	2279	2166	154.69
3	A₁	1219	1158	86.51
4	A₁	694	659	147.81
5	E	2262	2150	346.55
5	E	2262	2150	346.55
6	E	1282	1218	2.64
6	E	1282	1218	2.64
7	E	1113	1058	22.99
7	E	1113	1058	22.99
8	E	496	471	1.92
8	E	496	471	1.93

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.441
B2	0.000	0.000	0.506
H3	0.000	0.000	1.706
H4	0.000	1.154	0.029
H5	1.000	-0.577	0.029
H6	-1.000	-0.577	0.029

	Li1	B2	H3	H4	H5	H6
Li1		1.9467	3.1467	1.8687	1.8687	1.8687
B2	1.9467		1.2000	1.2489	1.2489	1.2489
H3	3.1467	1.2000		2.0358	2.0358	2.0358
H4	1.8687	1.2489	2.0358		1.9991	1.9991
H5	1.8687	1.2489	2.0358	1.9991		1.9991
H6	1.8687	1.2489	2.0358	1.9991	1.9991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.545
Li1	B2	H5	67.545	Li1	B2	H6	67.545
Li1	H4	B2	74.312	Li1	H5	B2	74.312
Li1	H6	B2	74.312	H3	B2	H4	112.455
H3	B2	H5	112.455	H3	B2	H6	112.455
H4	B2	H5	106.329	H4	B2	H6	106.329
H5	B2	H6	106.329

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

using model chemistry: PBE1PBE/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	0.253
2	B	-0.303
3	H	-0.018
4	H	0.023
5	H	0.023
6	H	0.023

	x	y	z	Total
	0.000	0.000	-5.995	5.995
CHELPG
AIM
ESP

<r²>	21.178
(<r²>)^1/2	4.602

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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