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	hartrees
Energy at 0K	-34.772728
Energy at 298.15K	-34.776792
HF Energy	-34.772728
Nuclear repulsion energy	17.321654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2610	2501	128.23
2	A₁	2252	2158	152.18
3	A₁	1211	1160	96.64
4	A₁	685	657	157.31
5	E	2238	2145	327.44
5	E	2238	2145	327.37
6	E	1259	1207	1.64
6	E	1259	1207	1.64
7	E	1090	1044	29.30
7	E	1090	1044	29.31
8	E	481	461	4.37
8	E	481	461	4.38

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	1.706
H4	0.000	1.154	0.012
H5	1.000	-0.577	0.012
H6	-1.000	-0.577	0.012

	Li1	B2	H3	H4	H5	H6
Li1		1.9225	3.1254	1.8391	1.8391	1.8391
B2	1.9225		1.2029	1.2545	1.2545	1.2545
H3	3.1254	1.2029		2.0498	2.0498	2.0498
H4	1.8391	1.2545	2.0498		1.9996	1.9996
H5	1.8391	1.2545	2.0498	1.9996		1.9996
H6	1.8391	1.2545	2.0498	1.9996	1.9996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.965
Li1	B2	H5	66.965	Li1	B2	H6	66.965
Li1	H4	B2	74.151	Li1	H5	B2	74.151
Li1	H6	B2	74.151	H3	B2	H4	113.035
H3	B2	H5	113.035	H3	B2	H6	113.035
H4	B2	H5	105.684	H4	B2	H6	105.684
H5	B2	H6	105.684

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.506
2	B	-1.512
3	H	0.709
4	H	0.436
5	H	0.436
6	H	0.436

	x	y	z	Total
	0.000	0.000	-5.965	5.965
CHELPG
AIM
ESP

<r²>	21.122
(<r²>)^1/2	4.596

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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