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	hartrees
Energy at 0K	-34.794151
Energy at 298.15K	-34.798149
HF Energy	-34.794151
Nuclear repulsion energy	17.238647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2548	2509	126.34
2	A₁	2194	2160	151.01
3	A₁	1192	1173	98.12
4	A₁	660	650	157.26
5	E	2156	2123	343.23
5	E	2156	2123	343.25
6	E	1240	1221	2.00
6	E	1240	1221	1.99
7	E	1084	1067	33.38
7	E	1084	1067	33.37
8	E	453	446	4.34
8	E	452	446	4.35

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.443
B2	0.000	0.000	0.511
H3	0.000	0.000	1.711
H4	0.000	1.152	0.020
H5	0.998	-0.576	0.020
H6	-0.998	-0.576	0.020

	Li1	B2	H3	H4	H5	H6
Li1		1.9542	3.1540	1.8618	1.8618	1.8618
B2	1.9542		1.1997	1.2523	1.2523	1.2523
H3	3.1540	1.1997		2.0462	2.0462	2.0462
H4	1.8618	1.2523	2.0462		1.9950	1.9950
H5	1.8618	1.2523	2.0462	1.9950		1.9950
H6	1.8618	1.2523	2.0462	1.9950	1.9950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.892
Li1	B2	H5	66.892	Li1	B2	H6	66.892
Li1	H4	B2	74.890	Li1	H5	B2	74.890
Li1	H6	B2	74.890	H3	B2	H4	113.108
H3	B2	H5	113.108	H3	B2	H6	113.108
H4	B2	H5	105.603	H4	B2	H6	105.603
H5	B2	H6	105.603

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

using model chemistry: B97D3/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	0.014
2	B	1.332
3	H	-0.246
4	H	-0.367
5	H	-0.367
6	H	-0.367

	x	y	z	Total
	0.000	0.000	-6.076	6.076
CHELPG
AIM
ESP

	x	y	z
x	4.739	0.000	0.000
y	0.000	4.740	0.001
z	0.000	0.001	5.184

<r²>	21.380
(<r²>)^1/2	4.624

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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