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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	-26.762510
Energy at 298.15K
HF Energy	-26.762510
Nuclear repulsion energy	10.423681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2700	5.13
2	A₁	2472	2183	15.65
3	A₁	1488	1314	19.49
4	A₁	1246	1101	0.35
5	A₂	393i	347i	0.00
6	B₁	3192	2819	7.72
7	B₁	1226	1082	0.05
8	B₂	2140	1890	178.11
9	B₂	827	730	0.59

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.106
H2	0.000	0.707	-0.939
H3	0.000	-0.707	-0.939
H4	-1.014	0.000	0.673
H5	1.014	0.000	0.673

	B1	H2	H3	H4	H5
B1		1.2623	1.2623	1.1618	1.1618
H2	1.2623		1.4144	2.0319	2.0319
H3	1.2623	1.4144		2.0319	2.0319
H4	1.1618	2.0319	2.0319		2.0282
H5	1.1618	2.0319	2.0319	2.0282

All results from a given calculation for BH₄ (borohydride)

using model chemistry: B1B95/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	68.144	H2	B1	H4	113.840
H2	B1	H5	113.840	H3	B1	H4	113.840
H3	B1	H5	113.840	H4	B1	H5	121.588

	hartrees
Energy at 0K	-26.765975
Energy at 298.15K	-26.768403
HF Energy	-26.765975
Nuclear repulsion energy	10.487352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2680	2366	0.00
2	A₁	1331	1176	0.00
3	B₁	1438	1270	0.00
4	B₂	2655	2344	62.70
5	B₂	1086	959	15.86
6	E	2806	2478	98.42
6	E	2806	2478	98.42
7	E	496	438	265.17
7	E	496	438	265.17

	B1	H2	H3	H4	H5
B1		1.1972	1.1972	1.1972	1.1972
H2	1.1972		2.2181	1.8092	1.8092
H3	1.1972	2.2181		1.8092	1.8092
H4	1.1972	1.8092	1.8092		2.2181
H5	1.1972	1.8092	1.8092	2.2181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	135.748	H2	B1	H4	98.156
H2	B1	H5	98.156	H3	B1	H4	98.156
H3	B1	H5	98.156	H4	B1	H5	135.748

Number	Element	Mulliken
1	B	-0.088
2	H	0.086
3	H	0.086
4	H	-0.042
5	H	-0.042

	x	y	z	Total
	0.000	0.000	-1.386	1.386
CHELPG
AIM
ESP

<r²>	10.947
(<r²>)^1/2	3.309

Number	Element	Mulliken
1	B	-0.130
2	H	0.032
3	H	0.032
4	H	0.032
5	H	0.032

All results from a given calculation for BH4 (borohydride)

using model chemistry: B1B95/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

All results from a given calculation for BH₄ (borohydride)