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	hartrees
Energy at 0K	-277.034544
Energy at 298.15K	-277.035462
HF Energy	-277.034544
Nuclear repulsion energy	133.484071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1889	1824	252.48
2	A₁	1125	1087	127.45
3	A₁	773	747	80.78
4	A₁	669	646	86.87
5	B₁	707	683	27.40
6	B₁	279	269	78.73
7	B₂	1173	1133	209.38
8	B₂	606	585	90.61
9	B₂	512	495	18.04

Atom	y (Å)	z (Å)
C1	0.000	0.369
O2	0.000	1.572
Be3	0.000	-1.530
O4	1.142	-0.542
O5	-1.142	-0.542

	C1	O2	Be3	O4	O5
C1		1.2030	1.8995	1.4610	1.4610
O2	1.2030		3.1025	2.4032	2.4032
Be3	1.8995	3.1025		1.5096	1.5096
O4	1.4610	2.4032	1.5096		2.2832
O5	1.4610	2.4032	1.5096	2.2832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Be3	79.480	C1	O5	Be3	79.480
O2	C1	O4	128.613	O2	C1	O5	128.613
O4	C1	O5	102.774	O4	Be3	O5	98.265

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

using model chemistry: TPSSh/3-21G*

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	0.724
2	O	-0.443
3	Be	0.711
4	O	-0.496
5	O	-0.496

	x	y	z	Total
	0.000	0.000	-5.777	5.777
CHELPG
AIM
ESP

<r²>	70.757
(<r²>)^1/2	8.412

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

using model chemistry: TPSSh/3-21G*

States and conformations

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