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State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-164.734866
Energy at 298.15K
HF Energy	-164.734866
Nuclear repulsion energy	49.263821

	hartrees
Energy at 0K	-164.736151
Energy at 298.15K	-164.737159
HF Energy	-164.736151
Nuclear repulsion energy	48.855848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3676	24.63
2	A	811	798	11.02
3	A	430	423	199.83
4	A	250	246	25.04
5	A	156	153	25.31
6	B	3735	3674	186.34
7	B	1712	1684	217.22
8	B	357	351	315.50
9	B	270	266	147.45

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.060
O2	0.000	1.416	-0.051
O3	0.000	-1.416	-0.051
H4	0.269	2.160	0.524
H5	-0.269	-2.160	0.524

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)

using model chemistry: LSDA/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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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	Be1	O2	O3	H4	H5
Be1		1.4163	1.4163	2.2540	2.2540
O2	1.4163		2.8326	0.9781	3.6325
O3	1.4163	2.8326		3.6325	0.9781
H4	2.2540	0.9781	3.6325		4.3541
H5	2.2540	3.6325	0.9781	4.3541

	hartrees
Energy at 0K	-164.734564
Energy at 298.15K
HF Energy	-164.734564
Nuclear repulsion energy	49.254475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3864	3801	0.00
2	Σ_g	831	817	0.00
3	Σ_u	3860	3797	407.58
4	Σ_u	1765	1736	281.61
5	Π_g	179i	176i	0.00
5	Π_g	179i	176i	0.00
6	Π_u	300	295	27.98
6	Π_u	300	295	27.98
7	Π_u	264i	259i	455.35
7	Π_u	264i	259i	455.35

	Be1	O2	O3	H4	H5
Be1		1.3974	1.3974	2.3653	2.3653
O2	1.3974		2.7947	0.9679	3.7626
O3	1.3974	2.7947		3.7626	0.9679
H4	2.3653	0.9679	3.7626		4.7306
H5	2.3653	3.7626	0.9679	4.7306

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	139.856		Be1	O3	H5	139.856
O2	Be1	O3	179.273

Number	Element	Mulliken
1	Be	0.402
2	O	-0.584
3	O	-0.584
4	H	0.384
5	H	0.384

	x	y	z	Total
	0.000	0.000	2.235	2.235
CHELPG
AIM
ESP

	x	y	z
x	1.536	0.137	0.000
y	0.137	3.974	0.000
z	0.000	0.000	1.713

All results from a given calculation for Be(OH)2 (Beryllium hydroxide)

using model chemistry: LSDA/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)