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

using model chemistry: MP4=FULL/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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-463.136501
Energy at 298.15K-463.138331
HF Energy-462.150157
Nuclear repulsion energy187.660790
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 MP4=FULL/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 1787 1718        
2 A1 875 841        
3 A1 801 770        
4 A1 529 509        
5 B1 789 759        
6 B1 163 157        
7 B2 957 920        
8 B2 673 647        
9 B2 494 475        

Unscaled Zero Point Vibrational Energy (zpe) 3533.6 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 3397.6 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 MP4=FULL/6-311G**
ABC
0.39751 0.13791 0.10239

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.708
O2 0.000 0.000 -1.916
Mg3 0.000 0.000 1.547
O4 0.000 1.151 0.064
O5 0.000 -1.151 0.064

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.20852.25431.38581.3858
O21.20853.46272.29022.2902
Mg32.25433.46271.87751.8775
O41.38582.29021.87752.3027
O51.38582.29021.87752.3027

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 85.991 C1 O5 Mg3 85.991
O2 C1 O4 123.816 O2 C1 O5 123.816
O4 C1 O5 112.368 O4 Mg3 O5 75.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability