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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-587.282120
Energy at 298.15K-587.284942
HF Energy-586.413716
Nuclear repulsion energy254.751663
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/Def2TZVPP
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 1327 1263 613.83      
2 A1 996 948 102.44      
3 A1 705 671 0.72      
4 A1 349 332 58.96      
5 A1 193 184 25.68      
6 A2 107 102 0.00      
7 B1 861 819 13.00      
8 B1 107 102 53.95      
9 B2 1584 1507 751.64      
10 B2 734 699 15.92      
11 B2 373 355 141.70      
12 B2 353 336 1.31      

Unscaled Zero Point Vibrational Energy (zpe) 3844.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3657.8 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/Def2TZVPP
ABC
0.20689 0.06387 0.04880

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.559
O2 0.000 0.000 0.792
O3 0.000 1.125 -1.163
O4 0.000 -1.125 -1.163
Na5 0.000 2.177 0.710
Na6 0.000 -2.177 0.710

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.35131.27651.27652.52042.5204
O21.35132.25542.25542.17872.1787
O31.27652.25542.24972.14873.7964
O41.27652.25542.24973.79642.1487
Na52.52042.17872.14873.79644.3543
Na62.52042.17873.79642.14874.3543

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 87.856 C1 O2 Na6 87.856
C1 O3 Na5 91.109 C1 O4 Na6 91.109
O2 C1 O3 118.215 O2 C1 O4 118.215
O2 Na5 O3 62.820 O2 Na6 O4 62.820
O3 C1 O4 123.570 Na5 O2 Na6 175.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability