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	hartrees
Energy at 0K	-278.390175
Energy at 298.15K	-278.391216
HF Energy	-278.390175
Nuclear repulsion energy	136.833414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1849	1827	350.41
2	A₁	1081	1067	95.86
3	A₁	822	812	117.07
4	A₁	705	696	92.49
5	B₁	750	741	19.61
6	B₁	292	288	68.22
7	B₂	1164	1150	374.85
8	B₂	657	649	85.91
9	B₂	548	541	5.37

Atom	y (Å)	z (Å)
C1	0.000	0.326
O2	0.000	1.519
Be3	0.000	-1.484
O4	1.116	-0.511
O5	-1.116	-0.511

	C1	O2	Be3	O4	O5
C1		1.1928	1.8103	1.3949	1.3949
O2	1.1928		3.0031	2.3163	2.3163
Be3	1.8103	3.0031		1.4807	1.4807
O4	1.3949	2.3163	1.4807		2.2318
O5	1.3949	2.3163	1.4807	2.2318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Be3	77.969	C1	O5	Be3	77.969
O2	C1	O4	126.873	O2	C1	O5	126.873
O4	C1	O5	106.255	O4	Be3	O5	97.807

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.366
2	O	-0.213
3	Be	0.294
4	O	-0.223
5	O	-0.223

	x	y	z	Total
	0.000	0.000	-6.236	6.236
CHELPG
AIM
ESP

<r²>	67.886
(<r²>)^1/2	8.239

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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