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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-587.120377
Energy at 298.15K-587.123190
HF Energy-586.388404
Nuclear repulsion energy254.111877
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/TZVP
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 1320 1251 647.63      
2 A1 991 940 129.34      
3 A1 705 669 0.10      
4 A1 342 324 56.87      
5 A1 190 180 27.33      
6 A2 110 104 0.00      
7 B1 836 793 19.00      
8 B1 113 107 62.28      
9 B2 1597 1514 802.73      
10 B2 738 700 11.96      
11 B2 368 349 128.95      
12 B2 347 329 1.65      

Unscaled Zero Point Vibrational Energy (zpe) 3827.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3628.3 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/TZVP
ABC
0.20488 0.06357 0.04852

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.581
O2 0.000 0.000 0.781
O3 0.000 1.130 -1.174
O4 0.000 -1.130 -1.174
Na5 0.000 2.209 0.728
Na6 0.000 -2.209 0.728

Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C11.36191.27611.27612.56792.5679
O21.36192.25792.25792.20952.2095
O31.27612.25792.26002.18723.8429
O41.27612.25792.26003.84292.1872
Na52.56792.20952.18723.84294.4178
Na62.56792.20953.84292.18724.4178

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 88.646 C1 O2 Na6 88.646
C1 O3 Na5 91.871 C1 O4 Na6 91.871
O2 C1 O3 117.686 O2 C1 O4 117.686
O2 Na5 O3 61.798 O2 Na6 O4 61.798
O3 C1 O4 124.629 Na5 O2 Na6 177.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability