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	hartrees
Energy at 0K	-34.712170
Energy at 298.15K	-34.716237
HF Energy	-34.712170
Nuclear repulsion energy	17.348054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2560	2543	103.42
2	A₁	2216	2201	133.06
3	A₁	1178	1170	83.13
4	A₁	690	685	148.92
5	E	2203	2188	286.23
5	E	2203	2188	286.22
6	E	1234	1226	0.83
6	E	1234	1226	0.83
7	E	1062	1054	21.91
7	E	1062	1054	21.91
8	E	492	488	4.29
8	E	492	488	4.30

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.420
B2	0.000	0.000	0.503
H3	0.000	0.000	1.704
H4	0.000	1.151	0.014
H5	0.997	-0.576	0.014
H6	-0.997	-0.576	0.014

	Li1	B2	H3	H4	H5	H6
Li1		1.9229	3.1237	1.8388	1.8388	1.8388
B2	1.9229		1.2007	1.2508	1.2508	1.2508
H3	3.1237	1.2007		2.0447	2.0447	2.0447
H4	1.8388	1.2508	2.0447		1.9940	1.9940
H5	1.8388	1.2508	2.0447	1.9940		1.9940
H6	1.8388	1.2508	2.0447	1.9940	1.9940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.982
Li1	B2	H5	66.982	Li1	B2	H6	66.982
Li1	H4	B2	74.256	Li1	H5	B2	74.256
Li1	H6	B2	74.256	H3	B2	H4	113.018
H3	B2	H5	113.018	H3	B2	H6	113.018
H4	B2	H5	105.703	H4	B2	H6	105.703
H5	B2	H6	105.703

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

using model chemistry: PBEPBE/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	0.178
2	B	-0.281
3	H	-0.015
4	H	0.039
5	H	0.039
6	H	0.039

	x	y	z	Total
	0.000	0.000	-5.858	5.858
CHELPG
AIM
ESP

<r²>	21.126
(<r²>)^1/2	4.596

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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