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	hartrees
Energy at 0K	-34.326338
Energy at 298.15K	-34.330507
HF Energy	-34.326338
Nuclear repulsion energy	17.652810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	2762	13.07
2	A₁	2433	2138	310.28
3	A₁	1315	1156	107.05
4	A₁	801	704	115.64
5	E	2425	2131	205.84
5	E	2425	2131	205.84
6	E	1417	1245	0.25
6	E	1417	1245	0.25
7	E	1292	1135	15.68
7	E	1292	1135	15.67
8	E	592	520	3.43
8	E	592	520	3.43

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.390
B2	0.000	0.000	0.495
H3	0.000	0.000	1.653
H4	0.000	1.142	0.013
H5	0.989	-0.571	0.013
H6	-0.989	-0.571	0.013

	Li1	B2	H3	H4	H5	H6
Li1		1.8847	3.0431	1.8088	1.8088	1.8088
B2	1.8847		1.1584	1.2392	1.2392	1.2392
H3	3.0431	1.1584		1.9984	1.9984	1.9984
H4	1.8088	1.2392	1.9984		1.9776	1.9776
H5	1.8088	1.2392	1.9984	1.9776		1.9776
H6	1.8088	1.2392	1.9984	1.9776	1.9776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.122
Li1	B2	H5	67.122	Li1	B2	H6	67.122
Li1	H4	B2	73.738	Li1	H5	B2	73.738
Li1	H6	B2	73.738	H3	B2	H4	112.878
H3	B2	H5	112.878	H3	B2	H6	112.878
H4	B2	H5	105.860	H4	B2	H6	105.860
H5	B2	H6	105.860

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

using model chemistry: mPW1PW91/STO-3G

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	0.269
2	B	-0.141
3	H	-0.044
4	H	-0.028
5	H	-0.028
6	H	-0.028

	x	y	z	Total
	0.000	0.000	-4.879	4.879
CHELPG
AIM
ESP

<r²>	20.194
(<r²>)^1/2	4.494

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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