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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₂
1	2	yes	D2D	²B₂

	hartrees
Energy at 0K	-26.613583
Energy at 298.15K
HF Energy	-26.613583
Nuclear repulsion energy	10.428842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3023	2707	1.60
2	A₁	2471	2213	6.09
3	A₁	1451	1300	16.90
4	A₁	1203	1078	0.57
5	A₂	906i	812i	0.00
6	B₁	3156	2826	2.71
7	B₁	1193	1069	1.41
8	B₂	2211	1980	137.94
9	B₂	787	705	0.02

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.107
H2	0.000	0.699	-0.941
H3	0.000	-0.699	-0.941
H4	-1.017	0.000	0.674
H5	1.017	0.000	0.674

	B1	H2	H3	H4	H5
B1		1.2596	1.2596	1.1638	1.1638
H2	1.2596		1.3977	2.0318	2.0318
H3	1.2596	1.3977		2.0318	2.0318
H4	1.1638	2.0318	2.0318		2.0331
H5	1.1638	2.0318	2.0318	2.0331

All results from a given calculation for BH₄ (borohydride)

using model chemistry: LSDA/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

	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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	67.397	H2	B1	H4	113.891
H2	B1	H5	113.891	H3	B1	H4	113.891
H3	B1	H5	113.891	H4	B1	H5	121.739

	hartrees
Energy at 0K	-26.623447
Energy at 298.15K	-26.626093
HF Energy	-26.623447
Nuclear repulsion energy	10.483214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2657	2379	0.00
2	A₁	1313	1176	0.00
3	B₁	1403	1256	0.00
4	B₂	2655	2378	60.42
5	B₂	1045	936	7.03
6	E	2817	2523	84.06
6	E	2817	2523	84.06
7	E	674	604	215.67
7	E	674	604	215.67

	B1	H2	H3	H4	H5
B1		1.1977	1.1977	1.1977	1.1977
H2	1.1977		2.2226	1.8079	1.8079
H3	1.1977	2.2226		1.8079	1.8079
H4	1.1977	1.8079	1.8079		2.2226
H5	1.1977	1.8079	1.8079	2.2226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	136.199	H2	B1	H4	97.997
H2	B1	H5	97.997	H3	B1	H4	97.997
H3	B1	H5	97.997	H4	B1	H5	136.199

Number	Element	Mulliken
1	B	-0.187
2	H	0.109
3	H	0.109
4	H	-0.016
5	H	-0.016

	x	y	z	Total
	0.000	0.000	-1.502	1.502
CHELPG
AIM
ESP

<r²>	10.841
(<r²>)^1/2	3.293

Number	Element	Mulliken
1	B	-0.219
2	H	0.055
3	H	0.055
4	H	0.055
5	H	0.055

All results from a given calculation for BH4 (borohydride)

using model chemistry: LSDA/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

All results from a given calculation for BH₄ (borohydride)