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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	-165.633591
Energy at 298.15K
HF Energy	-165.633591
Nuclear repulsion energy	49.240078

	hartrees
Energy at 0K	-165.636271
Energy at 298.15K	-165.637657
HF Energy	-165.636271
Nuclear repulsion energy	49.013248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3840	3768	28.60
2	A	743	729	1.15
3	A	544	534	94.94
4	A	273	268	49.96
5	A	254	250	90.85
6	B	3838	3766	155.94
7	B	1571	1541	301.80
8	B	534	524	359.75
9	B	271	266	80.13

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.018
O2	0.000	1.421	-0.058
O3	0.000	-1.421	-0.058
H4	0.549	1.992	0.498
H5	-0.549	-1.992	0.498

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

using model chemistry: LSDA/6-31G*

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		1.4220	1.4220	2.1299	2.1299
O2	1.4220		2.8429	0.9676	3.5019
O3	1.4220	2.8429		3.5019	0.9676
H4	2.1299	0.9676	3.5019		4.1332
H5	2.1299	3.5019	0.9676	4.1332

	hartrees
Energy at 0K	-165.630740
Energy at 298.15K
HF Energy	-165.630740
Nuclear repulsion energy	49.583558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4046	3971	0.00
2	Σ_g	798	783	0.00
3	Σ_u	4041	3965	465.73
4	Σ_u	1681	1650	454.28
5	Π_g	317i	311i	0.00
5	Π_g	317i	311i	0.00
6	Π_u	318	312	3.71
6	Π_u	318	312	3.71
7	Π_u	339i	333i	352.51
7	Π_u	339i	333i	352.51

	Be1	O2	O3	H4	H5
Be1		1.3910	1.3910	2.3448	2.3448
O2	1.3910		2.7820	0.9538	3.7357
O3	1.3910	2.7820		3.7357	0.9538
H4	2.3448	0.9538	3.7357		4.6895
H5	2.3448	3.7357	0.9538	4.6895

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.991		Be1	O3	H5	124.991
O2	Be1	O3	176.769

Number	Element	Mulliken
1	Be	0.227
2	O	-0.528
3	O	-0.528
4	H	0.414
5	H	0.414

	x	y	z	Total
	0.000	0.000	1.980	1.980
CHELPG
AIM
ESP

	x	y	z
x	2.127	0.191	0.000
y	0.191	3.787	0.000
z	0.000	0.000	2.139

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

using model chemistry: LSDA/6-31G*

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)