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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-587.136594
Energy at 298.15K-587.139489
HF Energy-586.308614
Nuclear repulsion energy255.351471
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(2df,p)
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 1331 1257 572.10      
2 A1 992 937 111.15      
3 A1 706 667 1.23      
4 A1 364 343 49.01      
5 A1 206 194 21.86      
6 A2 109 103 0.00      
7 B1 861 813 12.23      
8 B1 110 104 50.52      
9 B2 1608 1519 744.18      
10 B2 737 696 18.42      
11 B2 386 365 140.52      
12 B2 370 349 3.30      

Unscaled Zero Point Vibrational Energy (zpe) 3889.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3673.8 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(2df,p)
ABC
0.20841 0.06425 0.04911

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.565
O2 0.000 0.000 0.795
O3 0.000 1.125 -1.167
O4 0.000 -1.125 -1.167
Na5 0.000 2.197 0.714
Na6 0.000 -2.197 0.714

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.36001.27591.27592.54192.5419
O21.36002.26132.26132.19822.1982
O31.27592.26132.25042.16433.8172
O41.27592.26132.25043.81722.1643
Na52.54192.19822.16433.81724.3934
Na62.54192.19823.81722.16434.3934

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 87.886 C1 O2 Na6 87.886
C1 O3 Na5 91.547 C1 O4 Na6 91.547
O2 C1 O3 118.128 O2 C1 O4 118.128
O2 Na5 O3 62.439 O2 Na6 O4 62.439
O3 C1 O4 123.745 Na5 O2 Na6 175.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability