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

using model chemistry: CISD/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 CISD/3-21G
 hartrees
Energy at 0K-583.259084
Energy at 298.15K-583.262055
HF Energy-582.857073
Nuclear repulsion energy256.628936
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 CISD/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 1290 1214 538.21      
2 A1 961 905 99.15      
3 A1 709 667 0.91      
4 A1 377 355 49.11      
5 A1 219 207 20.62      
6 A2 120 113 0.00      
7 B1 828 780 59.20      
8 B1 115 109 56.99      
9 B2 1609 1515 723.52      
10 B2 751 707 21.70      
11 B2 405 382 108.89      
12 B2 376 354 21.66      

Unscaled Zero Point Vibrational Energy (zpe) 3880.3 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 3652.5 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 CISD/3-21G
ABC
0.20445 0.06708 0.05051

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.590
O2 0.000 0.000 0.807
O3 0.000 1.153 -1.173
O4 0.000 -1.153 -1.173
Na5 0.000 2.131 0.720
Na6 0.000 -2.131 0.720

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.39741.29231.29232.50152.5015
O21.39742.29172.29172.13252.1325
O31.29232.29172.30682.13073.7908
O41.29232.29172.30683.79082.1307
Na52.50152.13252.13073.79084.2615
Na62.50152.13253.79082.13074.2615

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 87.663 C1 O2 Na6 87.663
C1 O3 Na5 90.493 C1 O4 Na6 90.493
O2 C1 O3 116.811 O2 C1 O4 116.811
O2 Na5 O3 65.033 O2 Na6 O4 65.033
O3 C1 O4 126.378 Na5 O2 Na6 175.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability