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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-587.090454
Energy at 298.15K-587.093348
HF Energy-586.357728
Nuclear repulsion energy255.432329
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 MP2/6-311G**
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 1335 1269 589.48      
2 A1 995 946 109.11      
3 A1 710 675 0.88      
4 A1 361 343 52.56      
5 A1 205 195 22.76      
6 A2 108 103 0.00      
7 B1 858 816 17.69      
8 B1 102 97 55.45      
9 B2 1613 1533 757.79      
10 B2 744 707 13.63      
11 B2 386 367 131.85      
12 B2 372 354 5.36      

Unscaled Zero Point Vibrational Energy (zpe) 3895.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3701.0 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 MP2/6-311G**
ABC
0.20630 0.06469 0.04925

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.573
O2 0.000 0.000 0.789
O3 0.000 1.128 -1.172
O4 0.000 -1.128 -1.172
Na5 0.000 2.187 0.722
Na6 0.000 -2.187 0.722

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.36131.27711.27712.54112.5411
O21.36132.26162.26162.18792.1879
O31.27712.26162.25582.16923.8173
O41.27712.26162.25583.81732.1692
Na52.54112.18792.16923.81734.3737
Na62.54112.18793.81732.16924.3737

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 88.242 C1 O2 Na6 88.242
C1 O3 Na5 91.251 C1 O4 Na6 91.251
O2 C1 O3 117.971 O2 C1 O4 117.971
O2 Na5 O3 62.537 O2 Na6 O4 62.537
O3 C1 O4 124.058 Na5 O2 Na6 176.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability