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

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-462.849849
Energy at 298.15K-462.851674
HF Energy-462.104070
Nuclear repulsion energy187.023418
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 MP4=FULL/cc-pVDZ
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 1796 1733        
2 A1 865 835        
3 A1 797 769        
4 A1 531 513        
5 B1 784 757        
6 B1 165 159        
7 B2 965 932        
8 B2 666 643        
9 B2 493 476        

Unscaled Zero Point Vibrational Energy (zpe) 3531.4 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 3408.1 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 MP4=FULL/cc-pVDZ
ABC
0.39337 0.13729 0.10177

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.708
O2 0.000 0.000 -1.923
Mg3 0.000 0.000 1.548
O4 0.000 1.157 0.066
O5 0.000 -1.157 0.066

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.21412.25681.39251.3925
O21.21413.47092.30072.3007
Mg32.25683.47091.88091.8809
O41.39252.30071.88092.3149
O51.39252.30071.88092.3149

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 85.801 C1 O5 Mg3 85.801
O2 C1 O4 123.780 O2 C1 O5 123.780
O4 C1 O5 112.439 O4 Mg3 O5 75.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability