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	hartrees
Energy at 0K	-34.724680
Energy at 298.15K	-34.728742
HF Energy	-34.724680
Nuclear repulsion energy	17.360234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2615	2510	115.38
2	A₁	2262	2170	143.05
3	A₁	1206	1158	112.14
4	A₁	694	666	185.75
5	E	2248	2157	327.42
5	E	2248	2157	327.42
6	E	1265	1214	3.19
6	E	1265	1214	3.19
7	E	1097	1053	25.30
7	E	1097	1053	25.29
8	E	478	459	3.51
8	E	478	459	3.52

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.424
B2	0.000	0.000	0.503
H3	0.000	0.000	1.700
H4	0.000	1.149	0.019
H5	0.995	-0.575	0.019
H6	-0.995	-0.575	0.019

	Li1	B2	H3	H4	H5	H6
Li1		1.9276	3.1240	1.8456	1.8456	1.8456
B2	1.9276		1.1964	1.2471	1.2471	1.2471
H3	3.1240	1.1964		2.0357	2.0357	2.0357
H4	1.8456	1.2471	2.0357		1.9910	1.9910
H5	1.8456	1.2471	2.0357	1.9910		1.9910
H6	1.8456	1.2471	2.0357	1.9910	1.9910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.182
Li1	B2	H5	67.182	Li1	B2	H6	67.182
Li1	H4	B2	74.296	Li1	H5	B2	74.296
Li1	H6	B2	74.296	H3	B2	H4	112.818
H3	B2	H5	112.818	H3	B2	H6	112.818
H4	B2	H5	105.927	H4	B2	H6	105.927
H5	B2	H6	105.927

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

using model chemistry: PBE1PBE/TZVP

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	0.402
2	B	-0.161
3	H	-0.001
4	H	-0.080
5	H	-0.080
6	H	-0.080

	x	y	z	Total
	0.000	0.000	-6.018	6.018
CHELPG
AIM
ESP

	x	y	z
x	3.724	0.000	0.000
y	0.000	3.725	-0.000
z	0.000	-0.000	4.646

<r²>	21.105
(<r²>)^1/2	4.594

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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