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	hartrees
Energy at 0K	-34.726165
Energy at 298.15K	-34.730285
HF Energy	-34.726165
Nuclear repulsion energy	17.415166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2611	2505	118.89
2	A₁	2253	2162	145.32
3	A₁	1220	1170	96.21
4	A₁	706	678	159.15
5	E	2240	2149	323.02
5	E	2240	2149	322.98
6	E	1272	1220	2.19
6	E	1272	1220	2.18
7	E	1098	1053	23.76
7	E	1098	1053	23.75
8	E	511	490	4.50
8	E	511	490	4.51

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.412
B2	0.000	0.000	0.500
H3	0.000	0.000	1.696
H4	0.000	1.148	0.013
H5	0.994	-0.574	0.013
H6	-0.994	-0.574	0.013

	Li1	B2	H3	H4	H5	H6
Li1		1.9126	3.1085	1.8299	1.8299	1.8299
B2	1.9126		1.1959	1.2477	1.2477	1.2477
H3	3.1085	1.1959		2.0381	2.0381	2.0381
H4	1.8299	1.2477	2.0381		1.9890	1.9890
H5	1.8299	1.2477	2.0381	1.9890		1.9890
H6	1.8299	1.2477	2.0381	1.9890	1.9890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.980
Li1	B2	H5	66.980	Li1	B2	H6	66.980
Li1	H4	B2	74.150	Li1	H5	B2	74.150
Li1	H6	B2	74.150	H3	B2	H4	113.020
H3	B2	H5	113.020	H3	B2	H6	113.020
H4	B2	H5	105.701	H4	B2	H6	105.701
H5	B2	H6	105.701

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

using model chemistry: PBE1PBE/6-311G**

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	0.470
2	B	-0.401
3	H	-0.023
4	H	-0.016
5	H	-0.016
6	H	-0.016

	x	y	z	Total
	0.000	0.000	-5.942	5.942
CHELPG
AIM
ESP

<r²>	20.926
(<r²>)^1/2	4.575

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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