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

using model chemistry: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-462.791667
Energy at 298.15K-462.793643
HF Energy-462.108886
Nuclear repulsion energy189.038438
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/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 1905 1806 522.90      
2 A1 956 906 90.94      
3 A1 851 807 23.49      
4 A1 556 527 104.26      
5 B1 843 799 25.24      
6 B1 170 161 50.91      
7 B2 1134 1075 565.90      
8 B2 711 674 0.00      
9 B2 520 493 4.59      

Unscaled Zero Point Vibrational Energy (zpe) 3822.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3623.7 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/cc-pVDZ
ABC
0.40874 0.13891 0.10368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

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 -1.908
Mg3 0.000 0.000 1.541
O4 0.000 1.135 0.063
O5 0.000 -1.135 0.063

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.20202.24781.37161.3716
O21.20203.44982.27502.2750
Mg32.24783.44981.86411.8641
O41.37162.27501.86412.2709
O51.37162.27501.86412.2709

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 86.597 C1 O5 Mg3 86.597
O2 C1 O4 124.122 O2 C1 O5 124.122
O4 C1 O5 111.756 O4 Mg3 O5 75.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability