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	hartrees
Energy at 0K	-166.279528
Energy at 298.15K
HF Energy	-166.279528
Nuclear repulsion energy	49.574288

	hartrees
Energy at 0K	-166.273474
Energy at 298.15K
HF Energy	-166.273474
Nuclear repulsion energy	50.496457

	hartrees
Energy at 0K	-166.279535
Energy at 298.15K	-166.280120
HF Energy	-166.279535
Nuclear repulsion energy	49.512322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4131	3949	0.00
2	Σ_g	793	758	0.00
3	Σ_u	4129	3947	378.02
4	Σ_u	1695	1620	431.94
5	Π_g	157	150	0.00
5	Π_g	157	150	0.00
6	Π_u	404	386	107.07
6	Π_u	404	386	107.07
7	Π_u	173	165	498.77
7	Π_u	173	165	498.77

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.000
O2	0.000	0.000	1.397
O3	0.000	0.000	-1.397
H4	0.000	0.000	2.342
H5	0.000	0.000	-2.342

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

using model chemistry: PBE1PBE/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		1.3967	1.3967	2.3422	2.3422
O2	1.3967		2.7933	0.9456	3.7389
O3	1.3967	2.7933		3.7389	0.9456
H4	2.3422	0.9456	3.7389		4.6845
H5	2.3422	3.7389	0.9456	4.6845

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

Number	Element	Mulliken
1	Be	0.678
2	O	-0.744
3	O	-0.744
4	H	0.405
5	H	0.405

<r²>	50.476
(<r²>)^1/2	7.105

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

using model chemistry: PBE1PBE/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)