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	hartrees
Energy at 0K	-34.243838
Energy at 298.15K	-34.247868
HF Energy	-34.243838
Nuclear repulsion energy	17.061731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2728	2462	147.27
2	A₁	2306	2082	213.74
3	A₁	1303	1176	168.89
4	A₁	656	592	182.40
5	E	2217	2001	488.50
5	E	2217	2001	488.50
6	E	1371	1237	28.50
6	E	1371	1237	28.50
7	E	1227	1108	45.09
7	E	1227	1108	45.09
8	E	447	403	0.17
8	E	447	403	0.17

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.487
B2	0.000	0.000	0.526
H3	0.000	0.000	1.716
H4	0.000	1.154	0.039
H5	0.999	-0.577	0.039
H6	-0.999	-0.577	0.039

	Li1	B2	H3	H4	H5	H6
Li1		2.0132	3.2038	1.9135	1.9135	1.9135
B2	2.0132		1.1906	1.2524	1.2524	1.2524
H3	3.2038	1.1906		2.0360	2.0360	2.0360
H4	1.9135	1.2524	2.0360		1.9986	1.9986
H5	1.9135	1.2524	2.0360	1.9986		1.9986
H6	1.9135	1.2524	2.0360	1.9986	1.9986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.128
Li1	B2	H5	67.128	Li1	B2	H6	67.128
Li1	H4	B2	75.785	Li1	H5	B2	75.785
Li1	H6	B2	75.785	H3	B2	H4	112.872
H3	B2	H5	112.872	H3	B2	H6	112.872
H4	B2	H5	105.866	H4	B2	H6	105.866
H5	B2	H6	105.866

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

using model chemistry: HF/3-21G*

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	0.621
2	B	-0.264
3	H	-0.054
4	H	-0.101
5	H	-0.101
6	H	-0.101

	x	y	z	Total
	0.000	0.000	-6.675	6.675
CHELPG
AIM
ESP

<r²>	21.965
(<r²>)^1/2	4.687

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

using model chemistry: HF/3-21G*

States and conformations

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