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	hartrees
Energy at 0K	-34.774475
Energy at 298.15K	-34.778633
HF Energy	-34.774475
Nuclear repulsion energy	17.489895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2656	2538	124.44
2	A₁	2312	2209	148.89
3	A₁	1249	1193	101.42
4	A₁	704	673	154.39
5	E	2281	2180	319.73
5	E	2281	2180	321.00
6	E	1298	1240	1.40
6	E	1298	1240	1.22
7	E	1120	1070	29.31
7	E	1120	1070	29.37
8	E	527	504	4.84
8	E	527	504	4.73

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.410
B2	0.000	0.000	0.501
H3	0.000	0.000	1.691
H4	0.000	1.140	0.012
H5	0.987	-0.570	0.012
H6	-0.987	-0.570	0.012

	Li1	B2	H3	H4	H5	H6
Li1		1.9113	3.1013	1.8227	1.8227	1.8227
B2	1.9113		1.1900	1.2399	1.2399	1.2399
H3	3.1013	1.1900		2.0290	2.0290	2.0290
H4	1.8227	1.2399	2.0290		1.9737	1.9737
H5	1.8227	1.2399	2.0290	1.9737		1.9737
H6	1.8227	1.2399	2.0290	1.9737	1.9737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.785
Li1	B2	H5	66.785	Li1	B2	H6	66.785
Li1	H4	B2	74.517	Li1	H5	B2	74.517
Li1	H6	B2	74.517	H3	B2	H4	113.215
H3	B2	H5	113.215	H3	B2	H6	113.215
H4	B2	H5	105.482	H4	B2	H6	105.482
H5	B2	H6	105.482

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	0.126
2	B	1.336
3	H	-0.273
4	H	-0.396
5	H	-0.396
6	H	-0.396

	x	y	z	Total
	0.000	0.000	-5.928	5.928
CHELPG
AIM
ESP

	x	y	z
x	4.349	0.000	0.000
y	0.000	4.318	-0.011
z	0.000	-0.011	4.675

<r²>	20.817
(<r²>)^1/2	4.563

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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