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	hartrees
Energy at 0K	-5.434534
Energy at 298.15K	-5.438577
HF Energy	-5.434534
Nuclear repulsion energy	8.487187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2587	2499	180.46
2	A₁	2222	2146	194.57
3	A₁	1221	1179	140.98
4	A₁	659	636	157.38
5	E	2182	2107	488.07
5	E	2182	2107	488.09
6	E	1264	1220	9.01
6	E	1264	1220	9.00
7	E	1099	1062	28.39
7	E	1099	1062	28.40
8	E	488	472	0.01
8	E	488	472	0.01

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.445
B2	0.000	0.000	0.512
H3	0.000	0.000	1.718
H4	0.000	1.160	0.019
H5	1.004	-0.580	0.019
H6	-1.004	-0.580	0.019

	Li1	B2	H3	H4	H5	H6
Li1		1.9563	3.1624	1.8671	1.8671	1.8671
B2	1.9563		1.2061	1.2601	1.2601	1.2601
H3	3.1624	1.2061		2.0570	2.0570	2.0570
H4	1.8671	1.2601	2.0570		2.0085	2.0085
H5	1.8671	1.2601	2.0570	2.0085		2.0085
H6	1.8671	1.2601	2.0570	2.0085	2.0085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.969
Li1	B2	H5	66.969	Li1	B2	H6	66.969
Li1	H4	B2	74.636	Li1	H5	B2	74.636
Li1	H6	B2	74.636	H3	B2	H4	113.031
H3	B2	H5	113.031	H3	B2	H6	113.031
H4	B2	H5	105.689	H4	B2	H6	105.689
H5	B2	H6	105.689

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

using model chemistry: B3LYP/CEP-31G*

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	0.035
2	B	-0.233
3	H	0.112
4	H	0.029
5	H	0.029
6	H	0.029

	x	y	z	Total
	0.000	0.000	-5.947	5.947
CHELPG
AIM
ESP

	x	y	z
x	3.420	0.000	0.000
y	0.000	3.420	0.001
z	0.000	0.001	4.670

<r²>	16.441
(<r²>)^1/2	4.055

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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