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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	-26.786738
Energy at 298.15K
HF Energy	-26.786738
Nuclear repulsion energy	10.429656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	2695	4.66
2	A₁	2484	2183	14.57
3	A₁	1489	1309	21.43
4	A₁	1242	1092	0.03
5	A₂	405i	356i	0.00
6	B₁	3201	2814	7.25
7	B₁	1233	1083	0.01
8	B₂	2151	1890	184.33
9	B₂	821	722	1.09

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		1.2608	1.2608	1.1622	1.1622
H2	1.2608		1.4069	2.0311	2.0311
H3	1.2608	1.4069		2.0311	2.0311
H4	1.1622	2.0311	2.0311		2.0295
H5	1.1622	2.0311	2.0311	2.0295

All results from a given calculation for BH₄ (borohydride)

using model chemistry: mPW1PW91/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	67.830	H2	B1	H4	113.859
H2	B1	H5	113.859	H3	B1	H4	113.859
H3	B1	H5	113.859	H4	B1	H5	121.658

	hartrees
Energy at 0K	-26.790287
Energy at 298.15K	-26.792721
HF Energy	-26.790287
Nuclear repulsion energy	10.491988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2689	2363	0.00
2	A₁	1339	1177	0.00
3	B₁	1445	1270	0.00
4	B₂	2669	2346	63.77
5	B₂	1090	958	14.46
6	E	2823	2481	98.08
6	E	2823	2481	98.08
7	E	499	438	275.56
7	E	499	438	275.56

	B1	H2	H3	H4	H5
B1		1.1967	1.1967	1.1967	1.1967
H2	1.1967		2.2179	1.8080	1.8080
H3	1.1967	2.2179		1.8080	1.8080
H4	1.1967	1.8080	1.8080		2.2179
H5	1.1967	1.8080	1.8080	2.2179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	135.843	H2	B1	H4	98.122
H2	B1	H5	98.122	H3	B1	H4	98.122
H3	B1	H5	98.122	H4	B1	H5	135.843

Number	Element	Mulliken
1	B	-0.103
2	H	0.091
3	H	0.091
4	H	-0.039
5	H	-0.039

	x	y	z	Total
	0.000	0.000	-1.420	1.420
CHELPG
AIM
ESP

<r²>	10.926
(<r²>)^1/2	3.305

Number	Element	Mulliken
1	B	-0.146
2	H	0.036
3	H	0.036
4	H	0.036
5	H	0.036

All results from a given calculation for BH4 (borohydride)

using model chemistry: mPW1PW91/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

All results from a given calculation for BH₄ (borohydride)