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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-587.081490
Energy at 298.15K-587.084261
HF Energy-586.343323
Nuclear repulsion energy252.735187
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1297 1244 639.85      
2 A1 971 931 105.52      
3 A1 688 660 0.26      
4 A1 341 327 60.22      
5 A1 190 183 26.70      
6 A2 105 100 0.00      
7 B1 841 806 9.85      
8 B1 104 100 55.72      
9 B2 1544 1481 769.44      
10 B2 714 685 11.71      
11 B2 366 351 125.27      
12 B2 347 333 9.34      

Unscaled Zero Point Vibrational Energy (zpe) 3753.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3599.7 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/aug-cc-pVDZ
ABC
0.20428 0.06285 0.04806

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.571
O2 0.000 0.000 0.797
O3 0.000 1.138 -1.178
O4 0.000 -1.138 -1.178
Na5 0.000 2.221 0.723
Na6 0.000 -2.221 0.723

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.36841.28981.28982.57052.5705
O21.36842.27992.27992.22212.2221
O31.28982.27992.27592.18823.8597
O41.28982.27992.27593.85972.1882
Na52.57052.22212.18823.85974.4417
Na62.57052.22213.85972.18824.4417

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 88.088 C1 O2 Na6 88.088
C1 O3 Na5 91.578 C1 O4 Na6 91.578
O2 C1 O3 118.084 O2 C1 O4 118.084
O2 Na5 O3 62.249 O2 Na6 O4 62.249
O3 C1 O4 123.832 Na5 O2 Na6 176.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability