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

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-463.078939
Energy at 298.15K-463.080917
HF Energy-462.154908
Nuclear repulsion energy189.872508
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=FULL/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 1904 1904 542.47      
2 A1 969 969 96.85      
3 A1 859 859 23.14      
4 A1 556 556 109.10      
5 B1 854 854 27.00      
6 B1 168 168 51.33      
7 B2 1131 1131 586.44      
8 B2 721 721 0.18      
9 B2 522 522 5.77      

Unscaled Zero Point Vibrational Energy (zpe) 3841.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3841.9 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 MP3=FULL/6-311G*
ABC
0.41442 0.13971 0.10449

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 -1.900
Mg3 0.000 0.000 1.539
O4 0.000 1.128 0.060
O5 0.000 -1.128 0.060

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.19512.24441.36281.3628
O21.19513.43942.26162.2616
Mg32.24443.43941.85991.8599
O41.36282.26161.85992.2553
O51.36282.26161.85992.2553

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 86.841 C1 O5 Mg3 86.841
O2 C1 O4 124.164 O2 C1 O5 124.164
O4 C1 O5 111.672 O4 Mg3 O5 74.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability