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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-586.985857
Energy at 298.15K-586.988677
HF Energy-586.292433
Nuclear repulsion energy253.715408
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/6-31+G**
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 1344 1271 642.88      
2 A1 1005 951 90.73      
3 A1 697 659 1.10      
4 A1 345 327 58.21      
5 A1 196 185 27.70      
6 A2 105 99 0.00      
7 B1 854 808 20.66      
8 B1 116 110 55.31      
9 B2 1585 1498 798.18      
10 B2 730 690 12.21      
11 B2 370 350 132.79      
12 B2 352 333 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 3850.3 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3640.1 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/6-31+G**
ABC
0.20464 0.06345 0.04843

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.576
O2 0.000 0.000 0.784
O3 0.000 1.136 -1.176
O4 0.000 -1.136 -1.176
Na5 0.000 2.209 0.727
Na6 0.000 -2.209 0.727

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.36061.28421.28422.56532.5653
O21.36062.26562.26562.21012.2101
O31.28422.26562.27102.18543.8485
O41.28422.26562.27103.84852.1854
Na52.56532.21012.18543.84854.4187
Na62.56532.21013.84852.18544.4187

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 88.521 C1 O2 Na6 88.521
C1 O3 Na5 91.585 C1 O4 Na6 91.585
O2 C1 O3 117.845 O2 C1 O4 117.845
O2 Na5 O3 62.049 O2 Na6 O4 62.049
O3 C1 O4 124.311 Na5 O2 Na6 177.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability