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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-578.965470
Energy at 298.15K-578.968913
HF Energy-578.763826
Nuclear repulsion energy268.209650
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/STO-3G
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 1453 1267 265.48      
2 A1 1004 875 30.00      
3 A1 805 702 14.17      
4 A1 507 442 30.30      
5 A1 387 337 13.29      
6 A2 156 136 0.00      
7 B1 701 612 26.35      
8 B1 138 120 50.17      
9 B2 1790 1561 373.64      
10 B2 961 838 78.80      
11 B2 662 578 3.52      
12 B2 518 452 86.75      

Unscaled Zero Point Vibrational Energy (zpe) 4541.3 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3959.6 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/STO-3G
ABC
0.21772 0.07769 0.05726

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.551
O2 0.000 0.000 0.862
O3 0.000 1.190 -1.140
O4 0.000 -1.190 -1.140
Na5 0.000 1.933 0.666
Na6 0.000 -1.933 0.666

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.41321.32711.32712.28382.2838
O21.41322.32842.32841.94261.9426
O31.32712.32842.37901.95223.6065
O41.32712.32842.37903.60651.9522
Na52.28381.94261.95223.60653.8652
Na62.28381.94263.60651.95223.8652

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 84.198 C1 O2 Na6 84.198
C1 O3 Na5 86.054 C1 O4 Na6 86.054
O2 C1 O3 116.320 O2 C1 O4 116.320
O2 Na5 O3 73.428 O2 Na6 O4 73.428
O3 C1 O4 127.360 Na5 O2 Na6 168.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability