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	hartrees
Energy at 0K	-5.430352
Energy at 298.15K	-5.434272
HF Energy	-5.430352
Nuclear repulsion energy	8.508441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2588	2522	159.23
2	A₁	2204	2147	177.03
3	A₁	1165	1135	117.49
4	A₁	642	625	171.68
5	E	2176	2121	480.06
5	E	2176	2121	480.34
6	E	1252	1220	18.36
6	E	1252	1220	18.34
7	E	1110	1082	18.89
7	E	1110	1082	18.89
8	E	409	399	2.18
8	E	409	399	2.18

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.446
B2	0.000	0.000	0.510
H3	0.000	0.000	1.709
H4	0.000	1.160	0.026
H5	1.004	-0.580	0.026
H6	-1.004	-0.580	0.026

	Li1	B2	H3	H4	H5	H6
Li1		1.9562	3.1544	1.8734	1.8734	1.8734
B2	1.9562		1.1982	1.2568	1.2568	1.2568
H3	3.1544	1.1982		2.0438	2.0438	2.0438
H4	1.8734	1.2568	2.0438		2.0083	2.0083
H5	1.8734	1.2568	2.0438	2.0083		2.0083
H6	1.8734	1.2568	2.0438	2.0083	2.0083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.310
Li1	B2	H5	67.310	Li1	B2	H6	67.310
Li1	H4	B2	74.451	Li1	H5	B2	74.451
Li1	H6	B2	74.451	H3	B2	H4	112.690
H3	B2	H5	112.690	H3	B2	H6	112.690
H4	B2	H5	106.069	H4	B2	H6	106.069
H5	B2	H6	106.069

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

using model chemistry: B3LYP/CEP-121G

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	0.540
2	B	-0.411
3	H	0.011
4	H	-0.047
5	H	-0.047
6	H	-0.047

	x	y	z	Total
	0.000	0.000	-6.456	6.456
CHELPG
AIM
ESP

<r²>	16.599
(<r²>)^1/2	4.074

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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