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	hartrees
Energy at 0K	-34.734836
Energy at 298.15K	-34.738944
HF Energy	-34.734836
Nuclear repulsion energy	17.422134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2610	2508	117.30
2	A₁	2259	2171	144.84
3	A₁	1220	1173	92.67
4	A₁	698	671	157.28
5	E	2242	2155	312.20
5	E	2242	2155	312.27
6	E	1271	1221	1.34
6	E	1271	1221	1.33
7	E	1098	1055	25.90
7	E	1098	1055	25.91
8	E	503	483	4.55
8	E	503	483	4.56

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.414
B2	0.000	0.000	0.501
H3	0.000	0.000	1.696
H4	0.000	1.146	0.014
H5	0.992	-0.573	0.014
H6	-0.992	-0.573	0.014

	Li1	B2	H3	H4	H5	H6
Li1		1.9157	3.1105	1.8309	1.8309	1.8309
B2	1.9157		1.1949	1.2455	1.2455	1.2455
H3	3.1105	1.1949		2.0358	2.0358	2.0358
H4	1.8309	1.2455	2.0358		1.9850	1.9850
H5	1.8309	1.2455	2.0358	1.9850		1.9850
H6	1.8309	1.2455	2.0358	1.9850	1.9850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.944
Li1	B2	H5	66.944	Li1	B2	H6	66.944
Li1	H4	B2	74.305	Li1	H5	B2	74.305
Li1	H6	B2	74.305	H3	B2	H4	113.056
H3	B2	H5	113.056	H3	B2	H6	113.056
H4	B2	H5	105.661	H4	B2	H6	105.661
H5	B2	H6	105.661

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

using model chemistry: HSEh1PBE/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	0.239
2	B	-0.349
3	H	0.005
4	H	0.035
5	H	0.035
6	H	0.035

	x	y	z	Total
	0.000	0.000	-5.927	5.927
CHELPG
AIM
ESP

	x	y	z
x	4.295	0.000	0.000
y	0.000	4.297	0.001
z	0.000	0.001	4.782

<r²>	20.919
(<r²>)^1/2	4.574

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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