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	hartrees
Energy at 0K	-278.376039
Energy at 298.15K	-278.377246
HF Energy	-278.376039
Nuclear repulsion energy	138.739760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1945	1869	428.33
2	A₁	1147	1102	119.55
3	A₁	898	863	155.11
4	A₁	747	718	76.18
5	B₁	804	773	32.44
6	B₁	298	287	75.49
7	B₂	1250	1201	436.61
8	B₂	772	742	69.57
9	B₂	587	564	1.81

Atom	y (Å)	z (Å)
C1	0.000	0.332
O2	0.000	1.513
Be3	0.000	-1.479
O4	1.100	-0.511
O5	-1.100	-0.511

	C1	O2	Be3	O4	O5
C1		1.1819	1.8104	1.3857	1.3857
O2	1.1819		2.9922	2.3042	2.3042
Be3	1.8104	2.9922		1.4649	1.4649
O4	1.3857	2.3042	1.4649		2.1997
O5	1.3857	2.3042	1.4649	2.1997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Be3	78.800	C1	O5	Be3	78.800
O2	C1	O4	127.463	O2	C1	O5	127.463
O4	C1	O5	105.073	O4	Be3	O5	97.327

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

using model chemistry: PBE1PBE/cc-pVTZ

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	0.477
2	O	-0.248
3	Be	0.321
4	O	-0.275
5	O	-0.275

	x	y	z	Total
	0.000	0.000	-6.588	6.588
CHELPG
AIM
ESP

<r²>	66.189
(<r²>)^1/2	8.136

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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