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	hartrees
Energy at 0K	-34.777441
Energy at 298.15K	-34.781556
HF Energy	-34.777441
Nuclear repulsion energy	17.412459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2602	2483	130.30
2	A₁	2246	2143	148.65
3	A₁	1231	1175	105.33
4	A₁	703	671	162.36
5	E	2230	2129	334.81
5	E	2230	2129	334.74
6	E	1281	1222	3.35
6	E	1281	1222	3.35
7	E	1109	1059	25.72
7	E	1109	1059	25.72
8	E	510	486	4.51
8	E	509	486	4.52

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.413
B2	0.000	0.000	0.501
H3	0.000	0.000	1.697
H4	0.000	1.148	0.012
H5	0.994	-0.574	0.012
H6	-0.994	-0.574	0.012

	Li1	B2	H3	H4	H5	H6
Li1		1.9142	3.1102	1.8291	1.8291	1.8291
B2	1.9142		1.1961	1.2476	1.2476	1.2476
H3	3.1102	1.1961		2.0393	2.0393	2.0393
H4	1.8291	1.2476	2.0393		1.9875	1.9875
H5	1.8291	1.2476	2.0393	1.9875		1.9875
H6	1.8291	1.2476	2.0393	1.9875	1.9875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.888
Li1	B2	H5	66.888	Li1	B2	H6	66.888
Li1	H4	B2	74.257	Li1	H5	B2	74.257
Li1	H6	B2	74.257	H3	B2	H4	113.112
H3	B2	H5	113.112	H3	B2	H6	113.112
H4	B2	H5	105.597	H4	B2	H6	105.597
H5	B2	H6	105.597

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

using model chemistry: mPW1PW91/6-311G*

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	0.475
2	B	-0.665
3	H	0.049
4	H	0.047
5	H	0.047
6	H	0.047

	x	y	z	Total
	0.000	0.000	-5.990	5.990
CHELPG
AIM
ESP

<r²>	20.925
(<r²>)^1/2	4.574

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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