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	hartrees
Energy at 0K	-34.539221
Energy at 298.15K	-34.543269
HF Energy	-34.539221
Nuclear repulsion energy	17.134434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2673	2557	97.80
2	A₁	2279	2181	150.44
3	A₁	1198	1146	111.02
4	A₁	674	644	163.27
5	E	2254	2156	352.75
5	E	2254	2156	352.86
6	E	1302	1245	11.75
6	E	1302	1245	11.76
7	E	1129	1080	13.96
7	E	1129	1080	13.96
8	E	471	451	0.40
8	E	471	451	0.39

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.472
B2	0.000	0.000	0.517
H3	0.000	0.000	1.711
H4	0.000	1.155	0.040
H5	1.000	-0.578	0.040
H6	-1.000	-0.578	0.040

	Li1	B2	H3	H4	H5	H6
Li1		1.9893	3.1829	1.9024	1.9024	1.9024
B2	1.9893		1.1937	1.2499	1.2499	1.2499
H3	3.1829	1.1937		2.0316	2.0316	2.0316
H4	1.9024	1.2499	2.0316		2.0006	2.0006
H5	1.9024	1.2499	2.0316	2.0006		2.0006
H6	1.9024	1.2499	2.0316	2.0006	2.0006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.533
Li1	B2	H5	67.533	Li1	B2	H6	67.533
Li1	H4	B2	75.083	Li1	H5	B2	75.083
Li1	H6	B2	75.083	H3	B2	H4	112.467
H3	B2	H5	112.467	H3	B2	H6	112.467
H4	B2	H5	106.316	H4	B2	H6	106.316
H5	B2	H6	106.316

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

using model chemistry: B1B95/3-21G

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	0.525
2	B	-0.501
3	H	0.008
4	H	-0.010
5	H	-0.010
6	H	-0.010

	x	y	z	Total
	0.000	0.000	-6.318	6.318
CHELPG
AIM
ESP

<r²>	21.672
(<r²>)^1/2	4.655

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

using model chemistry: B1B95/3-21G

States and conformations

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