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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-586.946898
Energy at 298.15K-586.949807
HF Energy-586.283080
Nuclear repulsion energy256.187659
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 MP3/6-31G*
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 1417 1330 608.63      
2 A1 1049 984 78.07      
3 A1 722 677 2.73      
4 A1 365 343 52.93      
5 A1 207 195 24.64      
6 A2 110 104 0.00      
7 B1 879 825 35.93      
8 B1 101 94 52.49      
9 B2 1665 1563 798.71      
10 B2 761 715 14.89      
11 B2 389 365 132.69      
12 B2 376 353 6.01      

Unscaled Zero Point Vibrational Energy (zpe) 4020.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3773.2 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 MP3/6-31G*
ABC
0.20807 0.06502 0.04954

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.568
O2 0.000 0.000 0.785
O3 0.000 1.127 -1.167
O4 0.000 -1.127 -1.167
Na5 0.000 2.180 0.718
Na6 0.000 -2.180 0.718

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.35261.27671.27672.53162.5316
O21.35262.25412.25412.18152.1815
O31.27672.25412.25452.15993.8075
O41.27672.25412.25453.80752.1599
Na52.53162.18152.15993.80754.3610
Na62.53162.18153.80752.15994.3610

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 88.258 C1 O2 Na6 88.258
C1 O3 Na5 91.184 C1 O4 Na6 91.184
O2 C1 O3 118.001 O2 C1 O4 118.001
O2 Na5 O3 62.557 O2 Na6 O4 62.557
O3 C1 O4 123.998 Na5 O2 Na6 176.515
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability