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

using model chemistry: MP2/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/cc-pVDZ
 hartrees
Energy at 0K-587.014582
Energy at 298.15K-587.017461
HF Energy-586.326891
Nuclear repulsion energy254.500916
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/cc-pVDZ
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 1328 1265 622.61      
2 A1 983 936 126.02      
3 A1 697 664 0.39      
4 A1 353 336 45.87      
5 A1 203 193 22.45      
6 A2 117 111 0.00      
7 B1 853 812 16.52      
8 B1 115 109 54.78      
9 B2 1615 1539 806.10      
10 B2 732 697 12.30      
11 B2 379 361 121.56      
12 B2 358 341 12.66      

Unscaled Zero Point Vibrational Energy (zpe) 3865.2 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3681.6 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/cc-pVDZ
ABC
0.20427 0.06439 0.04896

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.577
O2 0.000 0.000 0.793
O3 0.000 1.134 -1.177
O4 0.000 -1.134 -1.177
Na5 0.000 2.191 0.725
Na6 0.000 -2.191 0.725

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.37031.28281.28282.54852.5485
O21.37032.27332.27332.19192.1919
O31.28282.27332.26752.17603.8302
O41.28282.27332.26753.83022.1760
Na52.54852.19192.17603.83024.3817
Na62.54852.19193.83022.17604.3817

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 88.212 C1 O2 Na6 88.212
C1 O3 Na5 91.171 C1 O4 Na6 91.171
O2 C1 O3 117.894 O2 C1 O4 117.894
O2 Na5 O3 62.723 O2 Na6 O4 62.723
O3 C1 O4 124.213 Na5 O2 Na6 176.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability