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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-586.967670
Energy at 298.15K-586.970551
HF Energy-586.293993
Nuclear repulsion energy254.770593
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 MP3/6-31+G**
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 1393 1296 675.62      
2 A1 1043 970 86.63      
3 A1 714 665 1.45      
4 A1 352 328 61.89      
5 A1 199 185 28.37      
6 A2 106 99 0.00      
7 B1 878 817 26.26      
8 B1 117 109 55.42      
9 B2 1629 1516 863.23      
10 B2 749 697 15.64      
11 B2 376 350 135.35      
12 B2 359 334 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 3957.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3682.2 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 MP3/6-31+G**
ABC
0.20669 0.06388 0.04880

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.574
O2 0.000 0.000 0.780
O3 0.000 1.131 -1.170
O4 0.000 -1.131 -1.170
Na5 0.000 2.202 0.724
Na6 0.000 -2.202 0.724

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.35321.27831.27832.55612.5561
O21.35322.25392.25392.20302.2030
O31.27832.25392.26112.17643.8335
O41.27832.25392.26113.83352.1764
Na52.55612.20302.17643.83354.4046
Na62.55612.20303.83352.17644.4046

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 88.554 C1 O2 Na6 88.554
C1 O3 Na5 91.677 C1 O4 Na6 91.677
O2 C1 O3 117.823 O2 C1 O4 117.823
O2 Na5 O3 61.945 O2 Na6 O4 61.945
O3 C1 O4 124.353 Na5 O2 Na6 177.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability