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	hartrees
Energy at 0K	-34.721629
Energy at 298.15K	-34.725751
HF Energy	-34.721629
Nuclear repulsion energy	17.409669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2599	2491	127.14
2	A₁	2243	2150	147.05
3	A₁	1225	1175	103.65
4	A₁	708	678	160.13
5	E	2232	2139	325.39
5	E	2232	2139	325.36
6	E	1276	1223	3.03
6	E	1276	1223	3.03
7	E	1101	1056	24.06
7	E	1101	1056	24.05
8	E	515	494	4.41
8	E	515	493	4.42

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.411
B2	0.000	0.000	0.501
H3	0.000	0.000	1.698
H4	0.000	1.149	0.010
H5	0.995	-0.574	0.010
H6	-0.995	-0.574	0.010

	Li1	B2	H3	H4	H5	H6
Li1		1.9115	3.1092	1.8270	1.8270	1.8270
B2	1.9115		1.1977	1.2490	1.2490	1.2490
H3	3.1092	1.1977		2.0421	2.0421	2.0421
H4	1.8270	1.2490	2.0421		1.9894	1.9894
H5	1.8270	1.2490	2.0421	1.9894		1.9894
H6	1.8270	1.2490	2.0421	1.9894	1.9894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.867
Li1	B2	H5	66.867	Li1	B2	H6	66.867
Li1	H4	B2	74.179	Li1	H5	B2	74.179
Li1	H6	B2	74.179	H3	B2	H4	113.133
H3	B2	H5	113.133	H3	B2	H6	113.133
H4	B2	H5	105.574	H4	B2	H6	105.574
H5	B2	H6	105.573

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

using model chemistry: PBE1PBE/6-311G*

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	0.466
2	B	-0.676
3	H	0.052
4	H	0.053
5	H	0.053
6	H	0.053

	x	y	z	Total
	0.000	0.000	-5.956	5.956
CHELPG
AIM
ESP

<r²>	20.950
(<r²>)^1/2	4.577

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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