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	hartrees
Energy at 0K	-278.532125
Energy at 298.15K	-278.533304
HF Energy	-278.532125
Nuclear repulsion energy	138.147273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1928	1847	449.87
2	A₁	1123	1075	121.83
3	A₁	891	853	162.63
4	A₁	733	702	75.53
5	B₁	792	759	32.35
6	B₁	295	283	76.31
7	B₂	1231	1179	454.32
8	B₂	771	738	61.88
9	B₂	573	549	1.54

Atom	y (Å)	z (Å)
C1	0.000	0.333
O2	0.000	1.520
Be3	0.000	-1.496
O4	1.102	-0.511
O5	-1.102	-0.511

	C1	O2	Be3	O4	O5
C1		1.1870	1.8289	1.3880	1.3880
O2	1.1870		3.0159	2.3104	2.3104
Be3	1.8289	3.0159		1.4784	1.4784
O4	1.3880	2.3104	1.4784		2.2044
O5	1.3880	2.3104	1.4784	2.2044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Be3	79.223	C1	O5	Be3	79.223
O2	C1	O4	127.429	O2	C1	O5	127.429
O4	C1	O5	105.142	O4	Be3	O5	96.412

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

using model chemistry: B1B95/aug-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	1.245
2	O	-0.398
3	Be	0.282
4	O	-0.565
5	O	-0.565

	x	y	z	Total
	0.000	0.000	-6.799	6.799
CHELPG
AIM
ESP

<r²>	66.810
(<r²>)^1/2	8.174

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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