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	hartrees
Energy at 0K	-34.769878
Energy at 298.15K	-34.773931
HF Energy	-34.769878
Nuclear repulsion energy	17.243859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2617	2508	133.27
2	A₁	2262	2167	158.80
3	A₁	1205	1154	89.99
4	A₁	678	650	158.63
5	E	2251	2157	349.22
5	E	2251	2157	349.16
6	E	1253	1201	0.59
6	E	1253	1201	0.59
7	E	1086	1041	26.98
7	E	1086	1041	26.98
8	E	481	461	4.06
8	E	480	460	4.06

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.432
B2	0.000	0.000	0.506
H3	0.000	0.000	1.712
H4	0.000	1.158	0.019
H5	1.003	-0.579	0.019
H6	-1.003	-0.579	0.019

	Li1	B2	H3	H4	H5	H6
Li1		1.9381	3.1446	1.8567	1.8567	1.8567
B2	1.9381		1.2065	1.2560	1.2560	1.2560
H3	3.1446	1.2065		2.0512	2.0512	2.0512
H4	1.8567	1.2560	2.0512		2.0055	2.0055
H5	1.8567	1.2560	2.0512	2.0055		2.0055
H6	1.8567	1.2560	2.0512	2.0055	2.0055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.203
Li1	B2	H5	67.203	Li1	B2	H6	67.203
Li1	H4	B2	74.215	Li1	H5	B2	74.215
Li1	H6	B2	74.215	H3	B2	H4	112.797
H3	B2	H5	112.797	H3	B2	H6	112.797
H4	B2	H5	105.951	H4	B2	H6	105.951
H5	B2	H6	105.951

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

using model chemistry: mPW1PW91/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	0.054
2	B	-0.208
3	H	-0.041
4	H	0.065
5	H	0.065
6	H	0.065

	x	y	z	Total
	0.000	0.000	-5.936	5.936
CHELPG
AIM
ESP

<r²>	21.184
(<r²>)^1/2	4.603

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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