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	hartrees
Energy at 0K	-34.770699
Energy at 298.15K	-34.774762
HF Energy	-34.770699
Nuclear repulsion energy	17.244883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2629	2515	119.99
2	A₁	2268	2170	154.58
3	A₁	1218	1165	89.29
4	A₁	685	656	150.73
5	E	2246	2149	357.36
5	E	2246	2149	357.33
6	E	1279	1224	2.87
6	E	1279	1224	2.87
7	E	1115	1067	24.87
7	E	1115	1067	24.87
8	E	488	467	1.91
8	E	488	466	1.92

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.445
B2	0.000	0.000	0.507
H3	0.000	0.000	1.707
H4	0.000	1.155	0.030
H5	1.000	-0.577	0.030
H6	-1.000	-0.577	0.030

	Li1	B2	H3	H4	H5	H6
Li1		1.9524	3.1521	1.8734	1.8734	1.8734
B2	1.9524		1.1998	1.2492	1.2492	1.2492
H3	3.1521	1.1998		2.0358	2.0358	2.0358
H4	1.8734	1.2492	2.0358		1.9997	1.9997
H5	1.8734	1.2492	2.0358	1.9997		1.9997
H6	1.8734	1.2492	2.0358	1.9997	1.9997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.549
Li1	B2	H5	67.549	Li1	B2	H6	67.549
Li1	H4	B2	74.406	Li1	H5	B2	74.406
Li1	H6	B2	74.406	H3	B2	H4	112.451
H3	B2	H5	112.451	H3	B2	H6	112.451
H4	B2	H5	106.334	H4	B2	H6	106.334
H5	B2	H6	106.334

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

using model chemistry: B3PW91/6-31G*

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	0.261
2	B	-0.280
3	H	-0.025
4	H	0.014
5	H	0.014
6	H	0.014

	x	y	z	Total
	0.000	0.000	-6.038	6.038
CHELPG
AIM
ESP

<r²>	21.197
(<r²>)^1/2	4.604

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

using model chemistry: B3PW91/6-31G*

States and conformations

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