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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-53.435787
Energy at 298.15K-53.438415
HF Energy-52.968419
Nuclear repulsion energy61.386823
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1169 1141 571.02      
2 A1 861 840 141.04      
3 A1 624 609 1.60      
4 A1 319 312 51.04      
5 A1 188 183 23.90      
6 A2 116 113 0.00      
7 B1 731 714 22.48      
8 B1 123 120 69.57      
9 B2 1469 1433 745.16      
10 B2 662 646 8.67      
11 B2 354 346 84.79      
12 B2 321 313 24.57      

Unscaled Zero Point Vibrational Energy (zpe) 3468.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3385.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/CEP-121G
ABC
0.19229 0.06365 0.04782

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.612
O2 0.000 0.000 0.825
O3 0.000 1.185 -1.209
O4 0.000 -1.185 -1.209
Na5 0.000 2.187 0.746
Na6 0.000 -2.187 0.746

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.43691.32711.32712.57402.5740
O21.43692.35412.35412.18842.1884
O31.32712.35412.37062.19613.8977
O41.32712.35412.37063.89772.1961
Na52.57402.18842.19613.89774.3739
Na62.57402.18843.89772.19614.3739

picture of Sodium Carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 Na5 87.918 C1 O2 Na6 87.918
C1 O3 Na5 90.403 C1 O4 Na6 90.403
O2 C1 O3 116.732 O2 C1 O4 116.732
O2 Na5 O3 64.947 O2 Na6 O4 64.947
O3 C1 O4 126.537 Na5 O2 Na6 175.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability