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	hartrees
Energy at 0K	-34.814064
Energy at 298.15K	-34.818172
HF Energy	-34.814064
Nuclear repulsion energy	17.460027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2607	2520	121.20
2	A₁	2256	2181	153.15
3	A₁	1239	1198	104.43
4	A₁	698	675	157.43
5	E	2217	2143	329.27
5	E	2217	2143	329.28
6	E	1278	1236	1.70
6	E	1278	1236	1.70
7	E	1118	1080	30.74
7	E	1118	1080	30.74
8	E	498	482	4.23
8	E	498	482	4.23

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.412
B2	0.000	0.000	0.502
H3	0.000	0.000	1.693
H4	0.000	1.142	0.011
H5	0.989	-0.571	0.011
H6	-0.989	-0.571	0.011

	Li1	B2	H3	H4	H5	H6
Li1		1.9142	3.1053	1.8243	1.8243	1.8243
B2	1.9142		1.1911	1.2429	1.2429	1.2429
H3	3.1053	1.1911		2.0332	2.0332	2.0332
H4	1.8243	1.2429	2.0332		1.9775	1.9775
H5	1.8243	1.2429	2.0332	1.9775		1.9775
H6	1.8243	1.2429	2.0332	1.9775	1.9775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.719
Li1	B2	H5	66.719	Li1	B2	H6	66.719
Li1	H4	B2	74.539	Li1	H5	B2	74.539
Li1	H6	B2	74.539	H3	B2	H4	113.281
H3	B2	H5	113.281	H3	B2	H6	113.281
H4	B2	H5	105.407	H4	B2	H6	105.407
H5	B2	H6	105.407

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

using model chemistry: B3LYPultrafine/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	0.211
2	B	-0.246
3	H	-0.005
4	H	0.014
5	H	0.014
6	H	0.014

	x	y	z	Total
	0.000	0.000	-5.902	5.902
CHELPG
AIM
ESP

<r²>	20.937
(<r²>)^1/2	4.576

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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