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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-462.667739
Energy at 298.15K-462.669739
HF Energy-462.080191
Nuclear repulsion energy190.082532
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 CID/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 1941 1792 570.29      
2 A1 995 919 95.83      
3 A1 871 805 29.69      
4 A1 565 522 110.58      
5 B1 869 803 38.57      
6 B1 171 158 50.77      
7 B2 1184 1093 590.74      
8 B2 728 673 0.78      
9 B2 526 486 6.14      

Unscaled Zero Point Vibrational Energy (zpe) 3925.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3625.5 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 CID/6-31G*
ABC
0.41630 0.13990 0.10471

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.703
O2 0.000 0.000 -1.903
Mg3 0.000 0.000 1.535
O4 0.000 1.125 0.063
O5 0.000 -1.125 0.063

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.19952.23851.36151.3615
O21.19953.43792.26532.2653
Mg32.23853.43791.85261.8526
O41.36152.26531.85262.2502
O51.36152.26531.85262.2502

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 86.876 C1 O5 Mg3 86.876
O2 C1 O4 124.271 O2 C1 O5 124.271
O4 C1 O5 111.459 O4 Mg3 O5 74.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability