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	hartrees
Energy at 0K	-34.786724
Energy at 298.15K	-34.790828
HF Energy	-34.786724
Nuclear repulsion energy	17.433599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2617	2507	121.77
2	A₁	2265	2170	145.64
3	A₁	1226	1174	92.72
4	A₁	697	668	158.81
5	E	2246	2152	314.00
5	E	2246	2152	313.97
6	E	1277	1223	1.66
6	E	1277	1223	1.65
7	E	1106	1059	27.50
7	E	1106	1059	27.49
8	E	498	477	4.84
8	E	498	477	4.86

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.415
B2	0.000	0.000	0.501
H3	0.000	0.000	1.695
H4	0.000	1.145	0.014
H5	0.991	-0.572	0.014
H6	-0.991	-0.572	0.014

	Li1	B2	H3	H4	H5	H6
Li1		1.9158	3.1093	1.8310	1.8310	1.8310
B2	1.9158		1.1935	1.2441	1.2441	1.2441
H3	3.1093	1.1935		2.0333	2.0333	2.0333
H4	1.8310	1.2441	2.0333		1.9829	1.9829
H5	1.8310	1.2441	2.0333	1.9829		1.9829
H6	1.8310	1.2441	2.0333	1.9829	1.9829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.962
Li1	B2	H5	66.962	Li1	B2	H6	66.962
Li1	H4	B2	74.338	Li1	H5	B2	74.338
Li1	H6	B2	74.338	H3	B2	H4	113.038
H3	B2	H5	113.038	H3	B2	H6	113.038
H4	B2	H5	105.681	H4	B2	H6	105.681
H5	B2	H6	105.681

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

using model chemistry: mPW1PW91/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	Li	0.024
2	B	1.108
3	H	-0.174
4	H	-0.319
5	H	-0.319
6	H	-0.319

	x	y	z	Total
	0.000	0.000	-5.954	5.954
CHELPG
AIM
ESP

<r²>	20.880
(<r²>)^1/2	4.569

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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