return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-586.959471
Energy at 298.15K-586.962303
HF Energy-586.280631
Nuclear repulsion energy254.840281
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 MP2/6-31G*
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 1347 1270 566.68      
2 A1 995 938 99.57      
3 A1 699 659 1.28      
4 A1 358 337 48.43      
5 A1 205 194 22.40      
6 A2 107 101 0.00      
7 B1 842 794 22.01      
8 B1 97 92 52.64      
9 B2 1619 1527 739.73      
10 B2 737 695 12.13      
11 B2 383 362 116.95      
12 B2 371 350 16.22      

Unscaled Zero Point Vibrational Energy (zpe) 3880.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 3659.2 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 MP2/6-31G*
ABC
0.20515 0.06462 0.04914

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.559
O2 0.000 0.000 0.800
O3 0.000 1.132 -1.167
O4 0.000 -1.132 -1.167
Na5 0.000 2.170 0.710
Na6 0.000 -2.170 0.710

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.35891.28501.28502.51392.5139
O21.35892.26992.26992.17202.1720
O31.28502.26992.26312.14603.7984
O41.28502.26992.26313.79842.1460
Na52.51392.17202.14603.79844.3402
Na62.51392.17203.79842.14604.3402

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 87.630 C1 O2 Na6 87.630
C1 O3 Na5 90.661 C1 O4 Na6 90.661
O2 C1 O3 118.284 O2 C1 O4 118.284
O2 Na5 O3 63.425 O2 Na6 O4 63.425
O3 C1 O4 123.433 Na5 O2 Na6 175.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability