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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-583.313659
Energy at 298.15K-583.316504
HF Energy-582.852850
Nuclear repulsion energy254.446005
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 MP2/3-21G
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 1203 1148 476.40      
2 A1 893 852 143.04      
3 A1 681 650 0.32      
4 A1 365 349 43.59      
5 A1 218 208 17.68      
6 A2 112 107 0.00      
7 B1 776 741 29.88      
8 B1 108 103 57.01      
9 B2 1555 1484 651.15      
10 B2 723 690 16.21      
11 B2 400 382 89.33      
12 B2 363 346 33.75      

Unscaled Zero Point Vibrational Energy (zpe) 3697.7 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 3529.5 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 MP2/3-21G
ABC
0.19878 0.06660 0.04989

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.598
O2 0.000 0.000 0.825
O3 0.000 1.165 -1.189
O4 0.000 -1.165 -1.189
Na5 0.000 2.136 0.728
Na6 0.000 -2.136 0.728

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.42381.30621.30622.51412.5141
O21.42382.32732.32732.13782.1378
O31.30622.32732.32982.14933.8171
O41.30622.32732.32983.81712.1493
Na52.51412.13782.14933.81714.2713
Na62.51412.13783.81712.14934.2713

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 87.394 C1 O2 Na6 87.394
C1 O3 Na5 89.951 C1 O4 Na6 89.951
O2 C1 O3 116.899 O2 C1 O4 116.899
O2 Na5 O3 65.755 O2 Na6 O4 65.755
O3 C1 O4 126.202 Na5 O2 Na6 174.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability