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	hartrees
Energy at 0K	-34.698096
Energy at 298.15K	-34.702114
HF Energy	-34.698096
Nuclear repulsion energy	17.232456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2549	2534	111.70
2	A₁	2200	2187	138.25
3	A₁	1161	1154	88.49
4	A₁	677	673	149.53
5	E	2193	2180	293.63
5	E	2193	2180	293.60
6	E	1216	1209	1.13
6	E	1216	1209	1.13
7	E	1046	1040	24.96
7	E	1046	1040	24.97
8	E	471	468	3.79
8	E	471	468	3.80

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.424
B2	0.000	0.000	0.505
H3	0.000	0.000	1.716
H4	0.000	1.162	0.012
H5	1.006	-0.581	0.012
H6	-1.006	-0.581	0.012

	Li1	B2	H3	H4	H5	H6
Li1		1.9291	3.1401	1.8471	1.8471	1.8471
B2	1.9291		1.2110	1.2619	1.2619	1.2619
H3	3.1401	1.2110		2.0623	2.0623	2.0623
H4	1.8471	1.2619	2.0623		2.0120	2.0120
H5	1.8471	1.2619	2.0623	2.0120		2.0120
H6	1.8471	1.2619	2.0623	2.0120	2.0120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.002
Li1	B2	H5	67.002	Li1	B2	H6	67.002
Li1	H4	B2	74.028	Li1	H5	B2	74.028
Li1	H6	B2	74.028	H3	B2	H4	112.998
H3	B2	H5	112.998	H3	B2	H6	112.998
H4	B2	H5	105.725	H4	B2	H6	105.725
H5	B2	H6	105.725

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

using model chemistry: PBEPBE/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	-0.609
2	B	-2.377
3	H	0.918
4	H	0.689
5	H	0.689
6	H	0.689

	x	y	z	Total
	0.000	0.000	-5.885	5.885
CHELPG
AIM
ESP

	x	y	z
x	4.800	0.000	0.000
y	0.000	4.801	-0.000
z	0.000	-0.000	5.342

<r²>	21.412
(<r²>)^1/2	4.627

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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