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	hartrees
Energy at 0K	-34.755283
Energy at 298.15K	-34.759284
HF Energy	-34.755283
Nuclear repulsion energy	17.155783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2656	2514	120.88
2	A₁	2269	2147	142.47
3	A₁	1176	1113	84.78
4	A₁	666	630	147.22
5	E	2251	2130	383.80
5	E	2251	2130	383.81
6	E	1280	1212	12.16
6	E	1280	1212	12.16
7	E	1132	1071	14.46
7	E	1132	1071	14.47
8	E	450	426	1.25
8	E	450	426	1.25

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.469
B2	0.000	0.000	0.511
H3	0.000	0.000	1.705
H4	0.000	1.159	0.050
H5	1.004	-0.580	0.050
H6	-1.004	-0.580	0.050

	Li1	B2	H3	H4	H5	H6
Li1		1.9798	3.1742	1.9106	1.9106	1.9106
B2	1.9798		1.1944	1.2476	1.2476	1.2476
H3	3.1742	1.1944		2.0211	2.0211	2.0211
H4	1.9106	1.2476	2.0211		2.0080	2.0080
H5	1.9106	1.2476	2.0211	2.0080		2.0080
H6	1.9106	1.2476	2.0211	2.0080	2.0080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	68.310
Li1	B2	H5	68.310	Li1	B2	H6	68.310
Li1	H4	B2	74.333	Li1	H5	B2	74.333
Li1	H6	B2	74.333	H3	B2	H4	111.690
H3	B2	H5	111.690	H3	B2	H6	111.690
H4	B2	H5	107.164	H4	B2	H6	107.164
H5	B2	H6	107.164

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

using model chemistry: mPW1PW91/6-31G

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	0.491
2	B	-0.326
3	H	-0.031
4	H	-0.045
5	H	-0.045
6	H	-0.045

	x	y	z	Total
	0.000	0.000	-6.405	6.405
CHELPG
AIM
ESP

	x	y	z
x	3.460	0.000	0.000
y	0.000	3.460	-0.000
z	0.000	-0.000	4.636

<r²>	21.552
(<r²>)^1/2	4.642

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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