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

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-583.344942
Energy at 298.15K-583.347723
HF Energy-582.851189
Nuclear repulsion energy254.611323
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 MP4=FULL/3-21G
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 1137 1113        
2 A1 841 823        
3 A1 659 645        
4 A1 353 345        
5 A1 221 217        
6 A2 113 111        
7 B1 751 735        
8 B1 108 106        
9 B2 1493 1461        
10 B2 701 686        
11 B2 395 386        
12 B2 361 354        

Unscaled Zero Point Vibrational Energy (zpe) 3566.2 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3490.6 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 MP4=FULL/3-21G
ABC
0.19887 0.06702 0.05013

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.599
O2 0.000 0.000 0.837
O3 0.000 1.171 -1.189
O4 0.000 -1.171 -1.189
Na5 0.000 2.125 0.724
Na6 0.000 -2.125 0.724

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.43531.31161.31162.50292.5029
O21.43532.33982.33982.12812.1281
O31.31162.33982.34252.13723.8110
O41.31162.33982.34253.81102.1372
Na52.50292.12812.13723.81104.2502
Na62.50292.12813.81102.13724.2502

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 86.956 C1 O2 Na6 86.956
C1 O3 Na5 89.761 C1 O4 Na6 89.761
O2 C1 O3 116.746 O2 C1 O4 116.746
O2 Na5 O3 66.537 O2 Na6 O4 66.537
O3 C1 O4 126.509 Na5 O2 Na6 173.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability