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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-462.881022
Energy at 298.15K-462.882988
HF Energy-462.154225
Nuclear repulsion energy189.383223
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 CCD/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 1885 1801 529.83      
2 A1 953 910 102.46      
3 A1 849 811 19.31      
4 A1 552 527 107.59      
5 B1 845 807 25.75      
6 B1 168 160 51.28      
7 B2 1102 1053 576.58      
8 B2 713 681 0.04      
9 B2 517 494 5.26      

Unscaled Zero Point Vibrational Energy (zpe) 3792.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3621.8 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 CCD/6-311G**
ABC
0.41142 0.13916 0.10399

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.707
O2 0.000 0.000 -1.904
Mg3 0.000 0.000 1.542
O4 0.000 1.132 0.061
O5 0.000 -1.132 0.061

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.19752.24871.36761.3676
O21.19753.44622.26782.2678
Mg32.24873.44621.86401.8640
O41.36762.26781.86402.2635
O51.36762.26781.86402.2635

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 86.765 C1 O5 Mg3 86.765
O2 C1 O4 124.150 O2 C1 O5 124.150
O4 C1 O5 111.699 O4 Mg3 O5 74.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability