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	hartrees
Energy at 0K	-34.755665
Energy at 298.15K	-34.759751
HF Energy	-34.755665
Nuclear repulsion energy	17.300144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2646	2646	137.22
2	A₁	2296	2296	155.56
3	A₁	1226	1226	103.16
4	A₁	679	679	161.03
5	E	2275	2275	353.37
5	E	2275	2275	352.74
6	E	1271	1271	1.22
6	E	1271	1271	1.19
7	E	1100	1100	30.19
7	E	1100	1100	30.15
8	E	496	496	3.83
8	E	496	496	3.86

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.428
B2	0.000	0.000	0.506
H3	0.000	0.000	1.709
H4	0.000	1.152	0.016
H5	0.998	-0.576	0.016
H6	-0.998	-0.576	0.016

	Li1	B2	H3	H4	H5	H6
Li1		1.9339	3.1370	1.8474	1.8474	1.8474
B2	1.9339		1.2031	1.2517	1.2517	1.2517
H3	3.1370	1.2031		2.0476	2.0476	2.0476
H4	1.8474	1.2517	2.0476		1.9953	1.9953
H5	1.8474	1.2517	2.0476	1.9953		1.9953
H6	1.8474	1.2517	2.0476	1.9953	1.9953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.971
Li1	B2	H5	66.971	Li1	B2	H6	66.971
Li1	H4	B2	74.450	Li1	H5	B2	74.450
Li1	H6	B2	74.450	H3	B2	H4	113.029
H3	B2	H5	113.029	H3	B2	H6	113.029
H4	B2	H5	105.691	H4	B2	H6	105.691
H5	B2	H6	105.691

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

using model chemistry: M06-2X/cc-pVDZ

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	0.043
2	B	-0.137
3	H	-0.054
4	H	0.049
5	H	0.049
6	H	0.049

	x	y	z	Total
	0.000	0.000	-5.908	5.908
CHELPG
AIM
ESP

	x	y	z
x	4.047	0.000	0.000
y	0.000	4.028	-0.003
z	0.000	-0.003	4.647

<r²>	21.144
(<r²>)^1/2	4.598

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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