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	hartrees
Energy at 0K	-34.459164
Energy at 298.15K	-34.463311
HF Energy	-34.459164
Nuclear repulsion energy	17.306913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2678	2425	157.08
2	A₁	2290	2073	214.67
3	A₁	1341	1214	127.77
4	A₁	694	629	155.21
5	E	2213	2003	474.16
5	E	2213	2003	474.16
6	E	1359	1230	2.86
6	E	1359	1230	2.86
7	E	1213	1098	55.57
7	E	1213	1098	55.57
8	E	506	458	2.54
8	E	506	458	2.54

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.432
B2	0.000	0.000	0.509
H3	0.000	0.000	1.701
H4	0.000	1.151	0.017
H5	0.997	-0.575	0.017
H6	-0.997	-0.575	0.017

	Li1	B2	H3	H4	H5	H6
Li1		1.9405	3.1332	1.8507	1.8507	1.8507
B2	1.9405		1.1927	1.2514	1.2514	1.2514
H3	3.1332	1.1927		2.0397	2.0397	2.0397
H4	1.8507	1.2514	2.0397		1.9935	1.9935
H5	1.8507	1.2514	2.0397	1.9935		1.9935
H6	1.8507	1.2514	2.0397	1.9935	1.9935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	66.888
Li1	B2	H5	66.888	Li1	B2	H6	66.888
Li1	H4	B2	74.657	Li1	H5	B2	74.657
Li1	H6	B2	74.657	H3	B2	H4	113.112
H3	B2	H5	113.112	H3	B2	H6	113.112
H4	B2	H5	105.598	H4	B2	H6	105.598
H5	B2	H6	105.598

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

using model chemistry: HF/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	0.033
2	B	-0.087
3	H	-0.075
4	H	0.043
5	H	0.043
6	H	0.043

	x	y	z	Total
	0.000	0.000	-6.114	6.114
CHELPG
AIM
ESP

<r²>	21.122
(<r²>)^1/2	4.596

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

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

States and conformations

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