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	hartrees
Energy at 0K	-34.798070
Energy at 298.15K	-34.802131
HF Energy	-34.798070
Nuclear repulsion energy	17.331966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2589	2513	126.95
2	A₁	2236	2170	158.90
3	A₁	1220	1184	109.79
4	A₁	685	665	157.86
5	E	2201	2135	334.76
5	E	2201	2135	334.78
6	E	1257	1220	2.17
6	E	1257	1220	2.17
7	E	1099	1067	33.76
7	E	1099	1067	33.75
8	E	477	463	3.66
8	E	477	463	3.66

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.417
B2	0.000	0.000	0.504
H3	0.000	0.000	1.706
H4	0.000	1.153	0.008
H5	0.998	-0.576	0.008
H6	-0.998	-0.576	0.008

	Li1	B2	H3	H4	H5	H6
Li1		1.9211	3.1233	1.8329	1.8329	1.8329
B2	1.9211		1.2022	1.2551	1.2551	1.2551
H3	3.1233	1.2022		2.0528	2.0528	2.0528
H4	1.8329	1.2551	2.0528		1.9968	1.9968
H5	1.8329	1.2551	2.0528	1.9968		1.9968
H6	1.8329	1.2551	2.0528	1.9968	1.9968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.712
Li1	B2	H5	66.712	Li1	B2	H6	66.712
Li1	H4	B2	74.312	Li1	H5	B2	74.312
Li1	H6	B2	74.312	H3	B2	H4	113.288
H3	B2	H5	113.288	H3	B2	H6	113.288
H4	B2	H5	105.399	H4	B2	H6	105.399
H5	B2	H6	105.399

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

using model chemistry: B3LYPultrafine/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	-0.587
2	B	-2.523
3	H	0.988
4	H	0.707
5	H	0.707
6	H	0.707

	x	y	z	Total
	0.000	0.000	-5.917	5.917
CHELPG
AIM
ESP

	x	y	z
x	4.575	0.000	0.000
y	0.000	4.575	-0.000
z	0.000	-0.000	5.022

<r²>	21.242
(<r²>)^1/2	4.609

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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