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	hartrees
Energy at 0K	-586.224399
Energy at 298.15K	-586.227335
HF Energy	-586.224399
Nuclear repulsion energy	255.408147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1387	1248	693.54
2	A₁	1030	927	75.02
3	A₁	715	644	3.71
4	A₁	356	321	56.37
5	A₁	193	174	30.47
6	A₂	132	119	0.00
7	B₁	894	805	92.22
8	B₁	134	121	63.24
9	B₂	1649	1485	899.59
10	B₂	755	680	18.30
11	B₂	382	344	119.68
12	B₂	348	313	0.00

Atom	y (Å)	z (Å)
C1	0.000	-0.592
O2	0.000	0.773
O3	1.147	-1.165
O4	-1.147	-1.165
Na5	2.180	0.728
Na6	-2.180	0.728

	C1	O2	O3	O4	Na5	Na6
C1		1.3648	1.2819	1.2819	2.5484	2.5484
O2	1.3648		2.2519	2.2519	2.1806	2.1806
O3	1.2819	2.2519		2.2930	2.1568	3.8276
O4	1.2819	2.2519	2.2930		3.8276	2.1568
Na5	2.5484	2.1806	2.1568	3.8276		4.3603
Na6	2.5484	2.1806	3.8276	2.1568	4.3603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	88.813	C1	O2	Na6	88.813
C1	O3	Na5	92.064	C1	O4	Na6	92.064
O2	C1	O3	116.571	O2	C1	O4	116.571
O2	Na5	O3	62.551	O2	Na6	O4	62.551
O3	C1	O4	126.857	Na5	O2	Na6	177.625

All results from a given calculation for Na₂CO₃ (Sodium Carbonate)

using model chemistry: HF/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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	0.669
2	O	-0.935
3	O	-0.719
4	O	-0.719
5	Na	0.852
6	Na	0.852

	x	y	z	Total
	0.000	0.000	9.605	9.605
CHELPG
AIM
ESP

<r²>	180.747
(<r²>)^1/2	13.444

All results from a given calculation for Na2CO3 (Sodium Carbonate)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for Na₂CO₃ (Sodium Carbonate)