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All results from a given calculation for MgCO3 (Magnesium Carbonate)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-54.047186
Energy at 298.15K-54.048976
HF Energy-53.380988
Nuclear repulsion energy63.646175
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/CEP-31G*
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 1801 1710 492.36      
2 A1 889 844 112.42      
3 A1 788 748 4.56      
4 A1 513 487 102.15      
5 B1 778 739 12.73      
6 B1 167 159 50.25      
7 B2 1004 953 599.89      
8 B2 665 631 0.07      
9 B2 484 459 4.78      

Unscaled Zero Point Vibrational Energy (zpe) 3544.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3365.2 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/CEP-31G*
ABC
0.39243 0.13630 0.10116

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.709
O2 0.000 0.000 -1.936
Mg3 0.000 0.000 1.549
O4 0.000 1.159 0.072
O5 0.000 -1.159 0.072

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.22732.25751.39711.3971
O21.22733.48482.31822.3182
Mg32.25753.48481.87731.8773
O41.39712.31821.87732.3176
O51.39712.31821.87732.3176

picture of Magnesium Carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 Mg3 85.845 C1 O5 Mg3 85.845
O2 C1 O4 123.962 O2 C1 O5 123.962
O4 C1 O5 112.077 O4 Mg3 O5 76.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability