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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-462.350701
Energy at 298.15K-462.352539
HF Energy-461.938903
Nuclear repulsion energy185.056347
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 1823 1705 486.49      
2 A1 898 840 94.87      
3 A1 805 753 18.51      
4 A1 533 498 106.60      
5 B1 776 725 49.83      
6 B1 169 158 61.78      
7 B2 1019 953 504.78      
8 B2 673 629 0.93      
9 B2 488 456 7.46      

Unscaled Zero Point Vibrational Energy (zpe) 3592.0 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3359.2 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
0.40094 0.13134 0.09893

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 -0.742
O2 0.000 0.000 -1.963
Mg3 0.000 0.000 1.581
O4 0.000 1.146 0.074
O5 0.000 -1.146 0.074

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.22072.32311.40691.4069
O21.22073.54372.33682.3368
Mg32.32313.54371.89391.8939
O41.40692.33681.89392.2929
O51.40692.33681.89392.2929

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 88.175 C1 O5 Mg3 88.175
O2 C1 O4 125.428 O2 C1 O5 125.428
O4 C1 O5 109.145 O4 Mg3 O5 74.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability