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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-586.633048
Energy at 298.15K-586.635786
HF Energy-586.159516
Nuclear repulsion energy251.164604
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 QCISD/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 1221 1177 488.73      
2 A1 902 870 95.91      
3 A1 659 635 0.01      
4 A1 347 335 46.41      
5 A1 196 189 22.89      
6 A2 115 111 0.00      
7 B1 770 742 42.77      
8 B1 115 111 60.91      
9 B2 1509 1454 646.01      
10 B2 700 674 9.20      
11 B2 376 362 116.12      
12 B2 343 331 10.83      

Unscaled Zero Point Vibrational Energy (zpe) 3626.8 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3494.8 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 QCISD/6-31G
ABC
0.19644 0.06371 0.04811

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.600
O2 0.000 0.000 0.810
O3 0.000 1.168 -1.197
O4 0.000 -1.168 -1.197
Na5 0.000 2.192 0.740
Na6 0.000 -2.192 0.740

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.40971.31231.31232.56892.5689
O21.40972.32272.32272.19332.1933
O31.31232.32272.33632.19113.8787
O41.31232.32272.33633.87872.1911
Na52.56892.19332.19113.87874.3844
Na62.56892.19333.87872.19114.3844

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 88.159 C1 O2 Na6 88.159
C1 O3 Na5 90.759 C1 O4 Na6 90.759
O2 C1 O3 117.103 O2 C1 O4 117.103
O2 Na5 O3 63.979 O2 Na6 O4 63.979
O3 C1 O4 125.794 Na5 O2 Na6 176.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability