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	hartrees
Energy at 0K	-34.793639
Energy at 298.15K	-34.797691
HF Energy	-34.793639
Nuclear repulsion energy	17.255387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2593	2515	132.72
2	A₁	2243	2176	164.98
3	A₁	1211	1174	100.82
4	A₁	680	660	155.20
5	E	2211	2145	358.15
5	E	2211	2145	358.12
6	E	1249	1212	0.71
6	E	1249	1212	0.71
7	E	1093	1060	29.26
7	E	1093	1060	29.27
8	E	479	464	3.46
8	E	479	464	3.46

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.428
B2	0.000	0.000	0.506
H3	0.000	0.000	1.713
H4	0.000	1.157	0.013
H5	1.002	-0.578	0.013
H6	-1.002	-0.578	0.013

	Li1	B2	H3	H4	H5	H6
Li1		1.9339	3.1409	1.8472	1.8472	1.8472
B2	1.9339		1.2070	1.2578	1.2578	1.2578
H3	3.1409	1.2070		2.0569	2.0569	2.0569
H4	1.8472	1.2578	2.0569		2.0036	2.0036
H5	1.8472	1.2578	2.0569	2.0036		2.0036
H6	1.8472	1.2578	2.0569	2.0036	2.0036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.884
Li1	B2	H5	66.884	Li1	B2	H6	66.884
Li1	H4	B2	74.343	Li1	H5	B2	74.343
Li1	H6	B2	74.343	H3	B2	H4	113.116
H3	B2	H5	113.116	H3	B2	H6	113.116
H4	B2	H5	105.593	H4	B2	H6	105.593
H5	B2	H6	105.593

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

using model chemistry: B3LYP/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	0.051
2	B	-0.145
3	H	-0.065
4	H	0.053
5	H	0.053
6	H	0.053

	x	y	z	Total
	0.000	0.000	-5.830	5.830
CHELPG
AIM
ESP

<r²>	21.231
(<r²>)^1/2	4.608

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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