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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	-26.746473
Energy at 298.15K
HF Energy	-26.746473
Nuclear repulsion energy	10.431601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2707	4.34
2	A₁	2490	2197	13.75
3	A₁	1490	1315	21.17
4	A₁	1243	1096	0.01
5	A₂	418i	369i	0.00
6	B₁	3203	2825	6.82
7	B₁	1232	1086	0.00
8	B₂	2165	1909	182.35
9	B₂	823	726	1.08

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.107
H2	0.000	0.703	-0.940
H3	0.000	-0.703	-0.940
H4	-1.015	0.000	0.673
H5	1.015	0.000	0.673

	B1	H2	H3	H4	H5
B1		1.2601	1.2601	1.1624	1.1624
H2	1.2601		1.4050	2.0308	2.0308
H3	1.2601	1.4050		2.0308	2.0308
H4	1.1624	2.0308	2.0308		2.0299
H5	1.1624	2.0308	2.0308	2.0299

All results from a given calculation for BH₄ (borohydride)

using model chemistry: PBE1PBE/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	67.765	H2	B1	H4	113.865
H2	B1	H5	113.865	H3	B1	H4	113.865
H3	B1	H5	113.865	H4	B1	H5	121.667

	hartrees
Energy at 0K	-26.750153
Energy at 298.15K	-26.752594
HF Energy	-26.750153
Nuclear repulsion energy	10.493662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2692	2375	0.00
2	A₁	1340	1182	0.00
3	B₁	1444	1274	0.00
4	B₂	2677	2361	63.71
5	B₂	1088	959	13.59
6	E	2830	2497	98.09
6	E	2830	2497	98.09
7	E	503	444	276.13
7	E	503	444	276.13

	B1	H2	H3	H4	H5
B1		1.1965	1.1965	1.1965	1.1965
H2	1.1965		2.2179	1.8075	1.8075
H3	1.1965	2.2179		1.8075	1.8075
H4	1.1965	1.8075	1.8075		2.2179
H5	1.1965	1.8075	1.8075	2.2179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	135.890	H2	B1	H4	98.106
H2	B1	H5	98.106	H3	B1	H4	98.106
H3	B1	H5	98.106	H4	B1	H5	135.890

Number	Element	Mulliken
1	B	-0.112
2	H	0.093
3	H	0.093
4	H	-0.037
5	H	-0.037

	x	y	z	Total
	0.000	0.000	-1.429	1.429
CHELPG
AIM
ESP

<r²>	10.915
(<r²>)^1/2	3.304

Number	Element	Mulliken
1	B	-0.154
2	H	0.038
3	H	0.038
4	H	0.038
5	H	0.038

All results from a given calculation for BH4 (borohydride)

using model chemistry: PBE1PBE/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

All results from a given calculation for BH₄ (borohydride)