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	hartrees
Energy at 0K	-34.776025
Energy at 298.15K	-34.780079
HF Energy	-34.776025
Nuclear repulsion energy	17.267830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2611	2507	134.95
2	A₁	2265	2175	147.81
3	A₁	1211	1162	93.27
4	A₁	678	651	166.81
5	E	2247	2157	342.05
5	E	2247	2157	342.00
6	E	1270	1219	2.85
6	E	1270	1219	2.85
7	E	1105	1060	22.00
7	E	1105	1060	21.99
8	E	481	462	3.35
8	E	481	462	3.36

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.443
B2	0.000	0.000	0.507
H3	0.000	0.000	1.706
H4	0.000	1.152	0.029
H5	0.998	-0.576	0.029
H6	-0.998	-0.576	0.029

	Li1	B2	H3	H4	H5	H6
Li1		1.9501	3.1488	1.8698	1.8698	1.8698
B2	1.9501		1.1987	1.2475	1.2475	1.2475
H3	3.1488	1.1987		2.0342	2.0342	2.0342
H4	1.8698	1.2475	2.0342		1.9960	1.9960
H5	1.8698	1.2475	2.0342	1.9960		1.9960
H6	1.8698	1.2475	2.0342	1.9960	1.9960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.489
Li1	B2	H5	67.489	Li1	B2	H6	67.489
Li1	H4	B2	74.463	Li1	H5	B2	74.463
Li1	H6	B2	74.463	H3	B2	H4	112.511
H3	B2	H5	112.511	H3	B2	H6	112.511
H4	B2	H5	106.267	H4	B2	H6	106.267
H5	B2	H6	106.267

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

using model chemistry: B3PW91/6-31+G**

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	0.615
2	B	-0.547
3	H	-0.024
4	H	-0.015
5	H	-0.015
6	H	-0.015

	x	y	z	Total
	0.000	0.000	-6.174	6.174
CHELPG
AIM
ESP

<r²>	21.314
(<r²>)^1/2	4.617

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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