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	hartrees
Energy at 0K	-34.707015
Energy at 298.15K	-34.711029
HF Energy	-34.707015
Nuclear repulsion energy	17.276395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2562	2533	100.69
2	A₁	2216	2191	129.02
3	A₁	1161	1148	99.22
4	A₁	682	675	177.10
5	E	2206	2181	301.02
5	E	2206	2181	301.02
6	E	1228	1214	2.01
6	E	1228	1214	2.00
7	E	1060	1048	20.95
7	E	1060	1048	20.94
8	E	465	460	3.25
8	E	465	459	3.25

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.432
B2	0.000	0.000	0.505
H3	0.000	0.000	1.708
H4	0.000	1.155	0.021
H5	1.000	-0.577	0.021
H6	-1.000	-0.577	0.021

	Li1	B2	H3	H4	H5	H6
Li1		1.9376	3.1398	1.8562	1.8562	1.8562
B2	1.9376		1.2022	1.2525	1.2525	1.2525
H3	3.1398	1.2022		2.0443	2.0443	2.0443
H4	1.8562	1.2525	2.0443		2.0005	2.0005
H5	1.8562	1.2525	2.0443	2.0005		2.0005
H6	1.8562	1.2525	2.0443	2.0005	2.0005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.240
Li1	B2	H5	67.240	Li1	B2	H6	67.240
Li1	H4	B2	74.280	Li1	H5	B2	74.280
Li1	H6	B2	74.280	H3	B2	H4	112.760
H3	B2	H5	112.760	H3	B2	H6	112.760
H4	B2	H5	105.992	H4	B2	H6	105.992
H5	B2	H6	105.992

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

using model chemistry: PBEPBE/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	0.370
2	B	-0.184
3	H	0.008
4	H	-0.065
5	H	-0.065
6	H	-0.065

	x	y	z	Total
	0.000	0.000	-5.955	5.955
CHELPG
AIM
ESP

	x	y	z
x	3.910	0.000	0.000
y	0.000	3.911	-0.000
z	0.000	-0.000	4.955

<r²>	21.339
(<r²>)^1/2	4.619

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

using model chemistry: PBEPBE/TZVP

States and conformations

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