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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-462.765678
Energy at 298.15K-462.767534
HF Energy-462.075256
Nuclear repulsion energy187.630976
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 MP2/6-31G**
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 1838 1721 418.61      
2 A1 903 846 100.85      
3 A1 814 763 10.55      
4 A1 538 504 94.54      
5 B1 794 744 17.25      
6 B1 164 153 47.75      
7 B2 1022 958 527.21      
8 B2 679 636 0.85      
9 B2 500 468 1.63      

Unscaled Zero Point Vibrational Energy (zpe) 3626.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3395.9 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 MP2/6-31G**
ABC
0.39723 0.13798 0.10241

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.706
O2 0.000 0.000 -1.920
Mg3 0.000 0.000 1.543
O4 0.000 1.152 0.067
O5 0.000 -1.152 0.067

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.21362.24901.38721.3872
O21.21363.46262.29652.2965
Mg32.24903.46261.87211.8721
O41.38722.29651.87212.3036
O51.38722.29651.87212.3036

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 85.904 C1 O5 Mg3 85.904
O2 C1 O4 123.873 O2 C1 O5 123.873
O4 C1 O5 112.253 O4 Mg3 O5 75.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability