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

using model chemistry: MP4/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-463.152869
Energy at 298.15K-463.154704
HF Energy-462.204445
Nuclear repulsion energy188.169693
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/aug-cc-pVTZ
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 1738 1691        
2 A1 873 849        
3 A1 802 780        
4 A1 523 509        
5 B1 788 767        
6 B1 163 159        
7 B2 979 953        
8 B2 672 654        
9 B2 496 482        

Unscaled Zero Point Vibrational Energy (zpe) 3516.3 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 3422.1 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/aug-cc-pVTZ
ABC
0.40024 0.13862 0.10296

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.704
O2 0.000 0.000 -1.916
Mg3 0.000 0.000 1.539
O4 0.000 1.147 0.068
O5 0.000 -1.147 0.068

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.21222.24271.38291.3829
O21.21223.45492.29202.2920
Mg32.24273.45491.86541.8654
O41.38292.29201.86542.2949
O51.38292.29201.86542.2949

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 85.971 C1 O5 Mg3 85.971
O2 C1 O4 123.931 O2 C1 O5 123.931
O4 C1 O5 112.138 O4 Mg3 O5 75.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability