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	hartrees
Energy at 0K	-34.767371
Energy at 298.15K	-34.771469
HF Energy	-34.767371
Nuclear repulsion energy	17.425661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2651	2508	121.72
2	A₁	2309	2185	150.71
3	A₁	1235	1168	124.86
4	A₁	694	657	188.16
5	E	2276	2154	358.45
5	E	2276	2154	358.74
6	E	1287	1217	3.54
6	E	1287	1217	3.52
7	E	1117	1057	31.22
7	E	1117	1057	31.33
8	E	494	467	3.23
8	E	494	467	3.23

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.420
B2	0.000	0.000	0.502
H3	0.000	0.000	1.693
H4	0.000	1.144	0.018
H5	0.991	-0.572	0.018
H6	-0.991	-0.572	0.018

	Li1	B2	H3	H4	H5	H6
Li1		1.9220	3.1132	1.8378	1.8378	1.8378
B2	1.9220		1.1912	1.2423	1.2423	1.2423
H3	3.1132	1.1912		2.0285	2.0285	2.0285
H4	1.8378	1.2423	2.0285		1.9818	1.9818
H5	1.8378	1.2423	2.0285	1.9818		1.9818
H6	1.8378	1.2423	2.0285	1.9818	1.9818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.078
Li1	B2	H5	67.078	Li1	B2	H6	67.078
Li1	H4	B2	74.416	Li1	H5	B2	74.416
Li1	H6	B2	74.416	H3	B2	H4	112.922
H3	B2	H5	112.922	H3	B2	H6	112.922
H4	B2	H5	105.811	H4	B2	H6	105.811
H5	B2	H6	105.811

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

using model chemistry: M06-2X/TZVP

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	0.392
2	B	-0.079
3	H	-0.012
4	H	-0.101
5	H	-0.101
6	H	-0.101

	x	y	z	Total
	0.000	0.000	-5.993	5.993
CHELPG
AIM
ESP

	x	y	z
x	3.665	0.000	0.000
y	0.000	3.647	-0.007
z	0.000	-0.007	4.503

<r²>	21.003
(<r²>)^1/2	4.583

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

using model chemistry: M06-2X/TZVP

States and conformations

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