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	hartrees
Energy at 0K	-34.730217
Energy at 298.15K	-34.734329
HF Energy	-34.730217
Nuclear repulsion energy	17.424139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2613	2511	116.31
2	A₁	2261	2172	143.63
3	A₁	1220	1173	91.11
4	A₁	702	674	157.04
5	E	2246	2158	308.72
5	E	2246	2158	308.72
6	E	1271	1221	1.27
6	E	1271	1221	1.27
7	E	1097	1055	25.16
7	E	1097	1055	25.17
8	E	505	485	4.58
8	E	505	485	4.59

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.413
B2	0.000	0.000	0.501
H3	0.000	0.000	1.696
H4	0.000	1.146	0.013
H5	0.993	-0.573	0.013
H6	-0.993	-0.573	0.013

	Li1	B2	H3	H4	H5	H6
Li1		1.9142	3.1094	1.8304	1.8304	1.8304
B2	1.9142		1.1952	1.2457	1.2457	1.2457
H3	3.1094	1.1952		2.0360	2.0360	2.0360
H4	1.8304	1.2457	2.0360		1.9857	1.9857
H5	1.8304	1.2457	2.0360	1.9857		1.9857
H6	1.8304	1.2457	2.0360	1.9857	1.9857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.971
Li1	B2	H5	66.971	Li1	B2	H6	66.971
Li1	H4	B2	74.248	Li1	H5	B2	74.248
Li1	H6	B2	74.248	H3	B2	H4	113.029
H3	B2	H5	113.029	H3	B2	H6	113.029
H4	B2	H5	105.690	H4	B2	H6	105.690
H5	B2	H6	105.690

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

using model chemistry: PBE1PBE/cc-pVTZ

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	0.236
2	B	-0.335
3	H	-0.002
4	H	0.033
5	H	0.033
6	H	0.033

	x	y	z	Total
	0.000	0.000	-5.919	5.919
CHELPG
AIM
ESP

	x	y	z
x	4.285	0.000	0.000
y	0.000	4.286	-0.000
z	0.000	-0.000	4.773

<r²>	20.903
(<r²>)^1/2	4.572

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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