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	hartrees
Energy at 0K	-278.603587
Energy at 298.15K	-278.604794
HF Energy	-278.603587
Nuclear repulsion energy	138.752572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1945	1865	434.93
2	A₁	1146	1099	122.57
3	A₁	896	859	156.30
4	A₁	748	717	76.54
5	B₁	805	773	33.28
6	B₁	299	287	76.35
7	B₂	1248	1197	440.10
8	B₂	770	738	71.19
9	B₂	587	563	2.22

Atom	y (Å)	z (Å)
C1	0.000	0.333
O2	0.000	1.514
Be3	0.000	-1.480
O4	1.099	-0.512
O5	-1.099	-0.512

	C1	O2	Be3	O4	O5
C1		1.1810	1.8125	1.3859	1.3859
O2	1.1810		2.9935	2.3042	2.3042
Be3	1.8125	2.9935		1.4648	1.4648
O4	1.3859	2.3042	1.4648		2.1982
O5	1.3859	2.3042	1.4648	2.1982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Be3	78.907	C1	O5	Be3	78.907
O2	C1	O4	127.527	O2	C1	O5	127.527
O4	C1	O5	104.945	O4	Be3	O5	97.240

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

using model chemistry: mPW1PW91/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	0.491
2	O	-0.253
3	Be	0.329
4	O	-0.284
5	O	-0.284

	x	y	z	Total
	0.000	0.000	-6.617	6.617
CHELPG
AIM
ESP

<r²>	66.154
(<r²>)^1/2	8.134

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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