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	hartrees
Energy at 0K	-34.276019
Energy at 298.15K	-34.280196
HF Energy	-34.276019
Nuclear repulsion energy	17.651125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	2774	12.29
2	A₁	2428	2144	309.73
3	A₁	1312	1158	107.20
4	A₁	805	711	110.81
5	E	2420	2137	202.78
5	E	2420	2137	202.80
6	E	1412	1247	0.35
6	E	1412	1247	0.35
7	E	1285	1135	14.58
7	E	1285	1135	14.59
8	E	599	529	3.74
8	E	599	529	3.74

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.388
B2	0.000	0.000	0.495
H3	0.000	0.000	1.654
H4	0.000	1.143	0.011
H5	0.989	-0.571	0.011
H6	-0.989	-0.571	0.011

	Li1	B2	H3	H4	H5	H6
Li1		1.8826	3.0415	1.8060	1.8060	1.8060
B2	1.8826		1.1589	1.2408	1.2408	1.2408
H3	3.0415	1.1589		2.0011	2.0011	2.0011
H4	1.8060	1.2408	2.0011		1.9789	1.9789
H5	1.8060	1.2408	2.0011	1.9789		1.9789
H6	1.8060	1.2408	2.0011	1.9789	1.9789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.040
Li1	B2	H5	67.040	Li1	B2	H6	67.040
Li1	H4	B2	73.714	Li1	H5	B2	73.714
Li1	H6	B2	73.714	H3	B2	H4	112.960
H3	B2	H5	112.960	H3	B2	H6	112.960
H4	B2	H5	105.769	H4	B2	H6	105.769
H5	B2	H6	105.769

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

using model chemistry: HSEh1PBE/STO-3G

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	0.256
2	B	-0.142
3	H	-0.042
4	H	-0.024
5	H	-0.024
6	H	-0.024

	x	y	z	Total
	0.000	0.000	-4.795	4.795
CHELPG
AIM
ESP

	x	y	z
x	1.656	0.000	0.000
y	0.000	1.656	0.001
z	0.000	0.001	3.435

<r²>	20.215
(<r²>)^1/2	4.496

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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