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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-462.816510
Energy at 298.15K-462.818312
HF Energy-462.074082
Nuclear repulsion energy187.272886
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/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 1804 1735        
2 A1 873 840        
3 A1 797 767        
4 A1 530 510        
5 B1 779 749        
6 B1 165 159        
7 B2 977 939        
8 B2 666 640        
9 B2 492 473        

Unscaled Zero Point Vibrational Energy (zpe) 3541.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3405.4 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/6-31G*
ABC
0.39405 0.13778 0.10208

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.706
O2 0.000 0.000 -1.922
Mg3 0.000 0.000 1.543
O4 0.000 1.156 0.069
O5 0.000 -1.156 0.069

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.21632.24921.39181.3918
O21.21633.46552.30232.3023
Mg32.24923.46551.87401.8740
O41.39182.30231.87402.3129
O51.39182.30231.87402.3129

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 85.709 C1 O5 Mg3 85.709
O2 C1 O4 123.811 O2 C1 O5 123.811
O4 C1 O5 112.377 O4 Mg3 O5 76.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability