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	hartrees
Energy at 0K	-34.767829
Energy at 298.15K	-34.771902
HF Energy	-34.767829
Nuclear repulsion energy	17.266883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2643	2506	119.94
2	A₁	2280	2162	156.76
3	A₁	1224	1161	88.44
4	A₁	689	654	149.75
5	E	2259	2142	358.61
5	E	2259	2142	358.57
6	E	1286	1220	2.99
6	E	1286	1220	2.99
7	E	1120	1062	25.00
7	E	1120	1062	25.00
8	E	492	466	1.93
8	E	491	466	1.93

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.443
B2	0.000	0.000	0.507
H3	0.000	0.000	1.705
H4	0.000	1.153	0.030
H5	0.999	-0.577	0.030
H6	-0.999	-0.577	0.030

	Li1	B2	H3	H4	H5	H6
Li1		1.9495	3.1478	1.8708	1.8708	1.8708
B2	1.9495		1.1983	1.2477	1.2477	1.2477
H3	3.1478	1.1983		2.0334	2.0334	2.0334
H4	1.8708	1.2477	2.0334		1.9974	1.9974
H5	1.8708	1.2477	2.0334	1.9974		1.9974
H6	1.8708	1.2477	2.0334	1.9974	1.9974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.552
Li1	B2	H5	67.552	Li1	B2	H6	67.552
Li1	H4	B2	74.391	Li1	H5	B2	74.392
Li1	H6	B2	74.392	H3	B2	H4	112.448
H3	B2	H5	112.448	H3	B2	H6	112.448
H4	B2	H5	106.338	H4	B2	H6	106.338
H5	B2	H6	106.338

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

using model chemistry: mPW1PW91/6-31G*

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	0.263
2	B	-0.289
3	H	-0.022
4	H	0.016
5	H	0.016
6	H	0.016

	x	y	z	Total
	0.000	0.000	-6.035	6.035
CHELPG
AIM
ESP

<r²>	21.161
(<r²>)^1/2	4.600

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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