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	hartrees
Energy at 0K	-278.362059
Energy at 298.15K	-278.363086
HF Energy	-278.362059
Nuclear repulsion energy	136.447941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1853	1832	355.57
2	A₁	1054	1042	93.26
3	A₁	814	804	118.01
4	A₁	714	706	96.57
5	B₁	750	741	20.76
6	B₁	291	288	68.34
7	B₂	1142	1129	401.65
8	B₂	633	626	73.87
9	B₂	545	539	8.89

Atom	y (Å)	z (Å)
C1	0.000	0.341
O2	0.000	1.535
Be3	0.000	-1.506
O4	1.120	-0.519
O5	-1.120	-0.519

	C1	O2	Be3	O4	O5
C1		1.1938	1.8474	1.4120	1.4120
O2	1.1938		3.0411	2.3389	2.3389
Be3	1.8474	3.0411		1.4937	1.4937
O4	1.4120	2.3389	1.4937		2.2406
O5	1.4120	2.3389	1.4937	2.2406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Be3	78.901	C1	O5	Be3	78.901
O2	C1	O4	127.493	O2	C1	O5	127.493
O4	C1	O5	105.014	O4	Be3	O5	97.185

All results from a given calculation for BeCO₃ (Beryllium Carbonate)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

	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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Number	Element	Mulliken
1	C	0.158
2	O	-0.224
3	Be	0.541
4	O	-0.237
5	O	-0.237

	x	y	z	Total
	0.000	0.000	-6.277	6.277
CHELPG
AIM
ESP

<r²>	68.413
(<r²>)^1/2	8.271

All results from a given calculation for BeCO3 (Beryllium Carbonate)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for BeCO₃ (Beryllium Carbonate)