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	hartrees
Energy at 0K	-34.698105
Energy at 298.15K	-34.702129
HF Energy	-34.698105
Nuclear repulsion energy	17.232560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2549	2533	111.51
2	A₁	2200	2187	137.92
3	A₁	1163	1156	87.74
4	A₁	678	674	149.31
5	E	2194	2180	293.46
5	E	2194	2180	293.43
6	E	1216	1209	1.12
6	E	1216	1209	1.12
7	E	1046	1040	24.98
7	E	1046	1040	24.98
8	E	474	471	3.77
8	E	474	471	3.77

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.424
B2	0.000	0.000	0.505
H3	0.000	0.000	1.716
H4	0.000	1.162	0.012
H5	1.006	-0.581	0.012
H6	-1.006	-0.581	0.012

	Li1	B2	H3	H4	H5	H6
Li1		1.9290	3.1400	1.8470	1.8470	1.8470
B2	1.9290		1.2110	1.2620	1.2620	1.2620
H3	3.1400	1.2110		2.0623	2.0623	2.0623
H4	1.8470	1.2620	2.0623		2.0121	2.0121
H5	1.8470	1.2620	2.0623	2.0121		2.0121
H6	1.8470	1.2620	2.0623	2.0121	2.0121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.004
Li1	B2	H5	67.004	Li1	B2	H6	67.004
Li1	H4	B2	74.024	Li1	H5	B2	74.024
Li1	H6	B2	74.024	H3	B2	H4	112.996
H3	B2	H5	112.996	H3	B2	H6	112.996
H4	B2	H5	105.728	H4	B2	H6	105.728
H5	B2	H6	105.728

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

using model chemistry: PBEPBEultrafine/aug-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	-0.609
2	B	-2.377
3	H	0.919
4	H	0.689
5	H	0.689
6	H	0.689

	x	y	z	Total
	0.000	0.000	-5.885	5.885
CHELPG
AIM
ESP

	x	y	z
x	4.801	0.000	0.000
y	0.000	4.801	-0.000
z	0.000	-0.000	5.340

<r²>	21.411
(<r²>)^1/2	4.627

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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