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	hartrees
Energy at 0K	-278.287463
Energy at 298.15K	-278.288640
HF Energy	-278.287463
Nuclear repulsion energy	137.999087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1964	1888	407.65
2	A₁	1118	1075	109.57
3	A₁	891	857	152.98
4	A₁	738	709	72.30
5	B₁	795	765	33.14
6	B₁	294	283	75.00
7	B₂	1241	1193	417.28
8	B₂	764	735	65.52
9	B₂	580	557	0.86

Atom	y (Å)	z (Å)
C1	0.000	0.332
O2	0.000	1.519
Be3	0.000	-1.494
O4	1.107	-0.510
O5	-1.107	-0.510

	C1	O2	Be3	O4	O5
C1		1.1867	1.8259	1.3906	1.3906
O2	1.1867		3.0126	2.3111	2.3111
Be3	1.8259	3.0126		1.4806	1.4806
O4	1.3906	2.3111	1.4806		2.2131
O5	1.3906	2.3111	1.4806	2.2131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Be3	78.912	C1	O5	Be3	78.912
O2	C1	O4	127.276	O2	C1	O5	127.276
O4	C1	O5	105.449	O4	Be3	O5	96.727

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.507
2	O	-0.204
3	Be	0.182
4	O	-0.242
5	O	-0.242

	x	y	z	Total
	0.000	0.000	-6.335	6.335
CHELPG
AIM
ESP

<r²>	66.616
(<r²>)^1/2	8.162

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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