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	hartrees
Energy at 0K	-34.775497
Energy at 298.15K	-34.779604
HF Energy	-34.775497
Nuclear repulsion energy	17.375904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2634	2514	110.33
2	A₁	2266	2163	153.06
3	A₁	1233	1177	77.66
4	A₁	699	667	134.62
5	E	2249	2147	335.21
5	E	2249	2147	335.15
6	E	1281	1223	0.95
6	E	1281	1223	0.95
7	E	1106	1056	25.87
7	E	1106	1056	25.86
8	E	504	482	3.02
8	E	504	482	3.03

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.423
B2	0.000	0.000	0.502
H3	0.000	0.000	1.697
H4	0.000	1.149	0.020
H5	0.995	-0.575	0.020
H6	-0.995	-0.575	0.020

	Li1	B2	H3	H4	H5	H6
Li1		1.9254	3.1200	1.8447	1.8447	1.8447
B2	1.9254		1.1946	1.2462	1.2462	1.2462
H3	3.1200	1.1946		2.0329	2.0329	2.0329
H4	1.8447	1.2462	2.0329		1.9903	1.9903
H5	1.8447	1.2462	2.0329	1.9903		1.9903
H6	1.8447	1.2462	2.0329	1.9903	1.9903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.230
Li1	B2	H5	67.230	Li1	B2	H6	67.230
Li1	H4	B2	74.240	Li1	H5	B2	74.240
Li1	H6	B2	74.240	H3	B2	H4	112.770
H3	B2	H5	112.770	H3	B2	H6	112.770
H4	B2	H5	105.980	H4	B2	H6	105.980
H5	B2	H6	105.980

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

using model chemistry: mPW1PW91/6-31G(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	-0.094
2	B	-0.202
3	H	-0.058
4	H	0.118
5	H	0.118
6	H	0.118

	x	y	z	Total
	0.000	0.000	-5.884	5.884
CHELPG
AIM
ESP

<r²>	20.895
(<r²>)^1/2	4.571

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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