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	hartrees
Energy at 0K	-34.700784
Energy at 298.15K	-34.704859
HF Energy	-34.700784
Nuclear repulsion energy	17.306903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2579	2553	93.86
2	A₁	2217	2194	142.54
3	A₁	1188	1175	68.81
4	A₁	696	689	122.15
5	E	2205	2183	303.68
5	E	2205	2182	303.66
6	E	1240	1227	0.38
6	E	1240	1227	0.39
7	E	1062	1051	20.72
7	E	1062	1051	20.72
8	E	499	494	2.53
8	E	499	494	2.54

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.424
B2	0.000	0.000	0.503
H3	0.000	0.000	1.706
H4	0.000	1.155	0.016
H5	1.000	-0.578	0.016
H6	-1.000	-0.578	0.016

	Li1	B2	H3	H4	H5	H6
Li1		1.9273	3.1294	1.8463	1.8463	1.8463
B2	1.9273		1.2021	1.2537	1.2537	1.2537
H3	3.1294	1.2021		2.0464	2.0464	2.0464
H4	1.8463	1.2537	2.0464		2.0009	2.0009
H5	1.8463	1.2537	2.0464	2.0009		2.0009
H6	1.8463	1.2537	2.0464	2.0009	2.0009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.139
Li1	B2	H5	67.139	Li1	B2	H6	67.139
Li1	H4	B2	74.127	Li1	H5	B2	74.127
Li1	H6	B2	74.127	H3	B2	H4	112.861
H3	B2	H5	112.861	H3	B2	H6	112.861
H4	B2	H5	105.879	H4	B2	H6	105.879
H5	B2	H6	105.879

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.167
2	B	-0.201
3	H	-0.063
4	H	0.144
5	H	0.144
6	H	0.144

	x	y	z	Total
	0.000	0.000	-5.700	5.700
CHELPG
AIM
ESP

<r²>	21.085
(<r²>)^1/2	4.592

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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