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

using model chemistry: MP2=FULL/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=FULL/3-21G*
 hartrees
Energy at 0K-460.034279
Energy at 298.15K-460.036052
HF Energy-459.533246
Nuclear repulsion energy184.984976
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=FULL/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 1785 1692 321.59      
2 A1 823 780 29.41      
3 A1 800 759 91.48      
4 A1 530 503 86.59      
5 B1 735 696 17.66      
6 B1 166 157 50.10      
7 B2 886 840 342.02      
8 B2 636 603 63.79      
9 B2 528 500 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3443.9 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3264.8 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=FULL/3-21G*
ABC
0.37080 0.13725 0.10017

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.725
O2 0.000 0.000 -1.947
Mg3 0.000 0.000 1.522
O4 0.000 1.192 0.104
O5 0.000 -1.192 0.104

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.22202.24681.45171.4517
O21.22203.46872.37172.3717
Mg32.24683.46871.85291.8529
O41.45172.37171.85292.3843
O51.45172.37171.85292.3843

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 84.748 C1 O5 Mg3 84.748
O2 C1 O4 124.794 O2 C1 O5 124.794
O4 C1 O5 110.413 O4 Mg3 O5 80.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability