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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-462.793643
Energy at 298.15K-462.795661
HF Energy-462.155773
Nuclear repulsion energy190.502291
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 CISD/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 1923 1779 597.32      
2 A1 995 921 99.69      
3 A1 874 809 27.85      
4 A1 564 522 112.48      
5 B1 882 816 35.78      
6 B1 171 159 52.47      
7 B2 1163 1076 618.13      
8 B2 734 679 0.36      
9 B2 527 488 6.76      

Unscaled Zero Point Vibrational Energy (zpe) 3916.2 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3623.7 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 CISD/6-311G*
ABC
0.42051 0.13999 0.10503

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

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 -1.897
Mg3 0.000 0.000 1.539
O4 0.000 1.119 0.059
O5 0.000 -1.119 0.059

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.19172.24401.35541.3554
O21.19173.43562.25352.2535
Mg32.24403.43561.85561.8556
O41.35542.25351.85562.2389
O51.35542.25351.85562.2389

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 87.211 C1 O5 Mg3 87.211
O2 C1 O4 124.317 O2 C1 O5 124.317
O4 C1 O5 111.366 O4 Mg3 O5 74.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability