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	hartrees
Energy at 0K	-34.693932
Energy at 298.15K	-34.697950
HF Energy	-34.693932
Nuclear repulsion energy	17.157925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2555	2540	114.23
2	A₁	2207	2195	143.29
3	A₁	1156	1149	79.59
4	A₁	673	669	147.45
5	E	2205	2192	313.11
5	E	2205	2192	313.08
6	E	1210	1203	0.20
6	E	1210	1203	0.20
7	E	1040	1034	20.60
7	E	1040	1034	20.60
8	E	477	474	3.51
8	E	477	474	3.51

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	1.722
H4	0.000	1.165	0.017
H5	1.009	-0.583	0.017
H6	-1.009	-0.583	0.017

	Li1	B2	H3	H4	H5	H6
Li1		1.9427	3.1579	1.8619	1.8619	1.8619
B2	1.9427		1.2152	1.2642	1.2642	1.2642
H3	3.1579	1.2152		2.0656	2.0656	2.0656
H4	1.8619	1.2642	2.0656		2.0181	2.0181
H5	1.8619	1.2642	2.0656	2.0181		2.0181
H6	1.8619	1.2642	2.0656	2.0181	2.0181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.170
Li1	B2	H5	67.170	Li1	B2	H6	67.170
Li1	H4	B2	74.088	Li1	H5	B2	74.088
Li1	H6	B2	74.088	H3	B2	H4	112.830
H3	B2	H5	112.830	H3	B2	H6	112.830
H4	B2	H5	105.914	H4	B2	H6	105.914
H5	B2	H6	105.914

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.016
2	B	-0.265
3	H	-0.031
4	H	0.093
5	H	0.093
6	H	0.093

	x	y	z	Total
	0.000	0.000	-5.790	5.790
CHELPG
AIM
ESP

	x	y	z
x	4.317	0.000	0.000
y	0.000	4.317	-0.000
z	0.000	-0.000	5.162

<r²>	21.411
(<r²>)^1/2	4.627

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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