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	hartrees
Energy at 0K	-27.149588
Energy at 298.15K	-27.152286
HF Energy	-27.149588
Nuclear repulsion energy	10.306204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2618	2530	43.80
2	A₁	2091	2020	86.29
3	A₁	1281	1238	32.74
4	A₁	922	891	1.32
5	A₂	613	593	0.00
6	B₁	2730	2638	94.51
7	B₁	1056	1020	0.50
8	B₂	1913	1849	1.93
9	B₂	758	733	0.17

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.140
H2	0.000	0.577	-1.012
H3	0.000	-0.577	-1.012
H4	-1.063	0.000	0.663
H5	1.063	0.000	0.663

	B1	H2	H3	H4	H5
B1		1.2882	1.2882	1.1848	1.1848
H2	1.2882		1.1546	2.0658	2.0658
H3	1.2882	1.1546		2.0658	2.0658
H4	1.1848	2.0658	2.0658		2.1263
H5	1.1848	2.0658	2.0658	2.1263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	53.247	H2	B1	H4	113.234
H2	B1	H5	113.234	H3	B1	H4	113.234
H3	B1	H5	113.234	H4	B1	H5	127.629

All results from a given calculation for BH₄ (borohydride)

using model chemistry: B3LYPultrafine/6-311G*

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	-1.261	1.261
CHELPG
AIM
ESP

<r²>	11.977
(<r²>)^1/2	3.461

All results from a given calculation for BH4 (borohydride)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for BH₄ (borohydride)