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

	hartrees
Energy at 0K	-165.648697
Energy at 298.15K
HF Energy	-165.648697
Nuclear repulsion energy	49.254248

	hartrees
Energy at 0K	-165.648700
Energy at 298.15K	-165.649706
HF Energy	-165.648700
Nuclear repulsion energy	49.250219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4385	3946	0.00
2	A	796	716	0.00
3	A	439	395	246.13
4	A	236	212	534.13
5	A	223	200	0.00
6	B	4384	3945	471.99
7	B	1664	1498	504.23
8	B	335	301	26.52
9	B	235	211	499.26

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.001
O2	0.000	1.411	-0.000
O3	0.000	-1.411	-0.000
H4	0.001	2.344	0.000
H5	-0.001	-2.344	0.000

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

using model chemistry: HF/LANL2DZ

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		1.4109	1.4109	2.3443	2.3443
O2	1.4109		2.8219	0.9333	3.7552
O3	1.4109	2.8219		3.7552	0.9333
H4	2.3443	0.9333	3.7552		4.6885
H5	2.3443	3.7552	0.9333	4.6885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4384	3945	0.00
2	Σ_g	795	716	0.00
3	Σ_u	4383	3944	472.01
4	Σ_u	1664	1497	504.27
5	Π_g	225	203	0.00
5	Π_g	225	203	0.00
6	Π_u	439	395	246.37
6	Π_u	439	395	246.37
7	Π_u	238	214	533.87
7	Π_u	238	214	533.87

	Be1	O2	O3	H4	H5
Be1		1.4110	1.4110	2.3444	2.3444
O2	1.4110		2.8220	0.9334	3.7554
O3	1.4110	2.8220		3.7554	0.9334
H4	2.3444	0.9334	3.7554		4.6888
H5	2.3444	3.7554	0.9334	4.6888

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	179.904		Be1	O3	H5	179.904
O2	Be1	O3	179.940

Number	Element	Mulliken
1	Be	0.854
2	O	-0.867
3	O	-0.867
4	H	0.441
5	H	0.441

	x	y	z	Total
	0.000	0.000	0.006	0.006
CHELPG
AIM
ESP

<r²>	51.674
(<r²>)^1/2	7.188

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

using model chemistry: HF/LANL2DZ

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)