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

using model chemistry: CCSD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-587.339195
Energy at 298.15K-587.342000
HF Energy-586.414905
Nuclear repulsion energy253.615164
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 CCSD(T)/aug-cc-pVTZ
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 1330 1290        
2 A1 995 965        
3 A1 701 680        
4 A1 348 338        
5 A1 189 184        
6 A2 101 98        
7 B1 859 833        
8 B1 105 102        
9 B2 1563 1516        
10 B2 728 707        
11 B2 372 361        
12 B2 349 339        

Unscaled Zero Point Vibrational Energy (zpe) 3819.5 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3704.5 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 CCSD(T)/aug-cc-pVTZ
ABC
0.20610 0.06295 0.04822

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.570
O2 0.000 0.000 0.785
O3 0.000 1.128 -1.173
O4 0.000 -1.128 -1.173
Na5 0.000 2.222 0.723
Na6 0.000 -2.222 0.723

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.35561.27921.27922.57142.5714
O21.35562.25992.25992.22322.2232
O31.27922.25992.25692.18893.8500
O41.27922.25992.25693.85002.1889
Na52.57142.22322.18893.85004.4446
Na62.57142.22323.85002.18894.4446

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 88.400 C1 O2 Na6 88.400
C1 O3 Na5 91.887 C1 O4 Na6 91.887
O2 C1 O3 118.096 O2 C1 O4 118.096
O2 Na5 O3 61.617 O2 Na6 O4 61.617
O3 C1 O4 123.809 Na5 O2 Na6 176.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability