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	hartrees
Energy at 0K	-34.712816
Energy at 298.15K	-34.716881
HF Energy	-34.712816
Nuclear repulsion energy	17.353441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2559	2543	108.48
2	A₁	2217	2202	132.81
3	A₁	1176	1169	84.43
4	A₁	691	686	149.43
5	E	2203	2189	285.16
5	E	2203	2189	285.17
6	E	1235	1227	1.06
6	E	1235	1227	1.06
7	E	1062	1055	23.35
7	E	1062	1055	23.34
8	E	490	487	4.46
8	E	490	486	4.47

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.419
B2	0.000	0.000	0.503
H3	0.000	0.000	1.704
H4	0.000	1.151	0.013
H5	0.997	-0.575	0.013
H6	-0.997	-0.575	0.013

	Li1	B2	H3	H4	H5	H6
Li1		1.9218	3.1226	1.8368	1.8368	1.8368
B2	1.9218		1.2007	1.2509	1.2509	1.2509
H3	3.1226	1.2007		2.0454	2.0454	2.0454
H4	1.8368	1.2509	2.0454		1.9933	1.9933
H5	1.8368	1.2509	2.0454	1.9933		1.9933
H6	1.8368	1.2509	2.0454	1.9933	1.9933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.929
Li1	B2	H5	66.929	Li1	B2	H6	66.929
Li1	H4	B2	74.278	Li1	H5	B2	74.278
Li1	H6	B2	74.278	H3	B2	H4	113.071
H3	B2	H5	113.071	H3	B2	H6	113.071
H4	B2	H5	105.644	H4	B2	H6	105.644
H5	B2	H6	105.644

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.070
2	B	1.174
3	H	-0.185
4	H	-0.307
5	H	-0.307
6	H	-0.307

	x	y	z	Total
	0.000	0.000	-5.865	5.865
CHELPG
AIM
ESP

<r²>	21.139
(<r²>)^1/2	4.598

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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