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

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-587.341121
Energy at 298.15K-587.343950
HF Energy-586.389221
Nuclear repulsion energy255.401257
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=FULL/TZVP
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 1316 1254 625.30      
2 A1 992 945 140.01      
3 A1 707 673 0.00      
4 A1 337 321 51.37      
5 A1 195 186 27.42      
6 A2 112 106 0.00      
7 B1 839 800 19.14      
8 B1 115 109 62.88      
9 B2 1596 1520 837.56      
10 B2 739 704 7.23      
11 B2 367 350 100.92      
12 B2 353 336 13.54      

Unscaled Zero Point Vibrational Energy (zpe) 3833.1 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3651.8 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=FULL/TZVP
ABC
0.20662 0.06449 0.04915

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.578
O2 0.000 0.000 0.782
O3 0.000 1.129 -1.169
O4 0.000 -1.129 -1.169
Na5 0.000 2.191 0.724
Na6 0.000 -2.191 0.724

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.35991.27441.27442.54832.5483
O21.35992.25412.25412.19132.1913
O31.27442.25412.25812.17033.8214
O41.27442.25412.25813.82142.1703
Na52.54832.19132.17033.82144.3811
Na62.54832.19133.82142.17034.3811

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 88.485 C1 O2 Na6 88.485
C1 O3 Na5 91.652 C1 O4 Na6 91.652
O2 C1 O3 117.629 O2 C1 O4 117.629
O2 Na5 O3 62.234 O2 Na6 O4 62.234
O3 C1 O4 124.741 Na5 O2 Na6 176.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability