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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-462.750417
Energy at 298.15K-462.752360
HF Energy-462.078623
Nuclear repulsion energy189.080907
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 MP3/6-31G*
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 1909 1791 510.04      
2 A1 959 900 92.96      
3 A1 851 799 24.23      
4 A1 554 520 106.79      
5 B1 833 782 29.52      
6 B1 167 157 49.67      
7 B2 1137 1067 558.25      
8 B2 709 666 0.25      
9 B2 518 486 5.00      

Unscaled Zero Point Vibrational Energy (zpe) 3818.2 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3583.8 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 MP3/6-31G*
ABC
0.40831 0.13914 0.10377

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.705
O2 0.000 0.000 -1.910
Mg3 0.000 0.000 1.538
O4 0.000 1.136 0.066
O5 0.000 -1.136 0.066

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.20482.24281.37261.3726
O21.20483.44762.27862.2786
Mg32.24283.44761.85981.8598
O41.37262.27861.85982.2721
O51.37262.27861.85982.2721

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 86.489 C1 O5 Mg3 86.489
O2 C1 O4 124.140 O2 C1 O5 124.140
O4 C1 O5 111.719 O4 Mg3 O5 75.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability