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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-462.881778
Energy at 298.15K-462.883624
HF Energy-462.134293
Nuclear repulsion energy187.132078
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 MP2/aug-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 1755 1683 508.47      
2 A1 883 847 113.32      
3 A1 804 771 11.13      
4 A1 526 504 108.84      
5 B1 791 759 10.75      
6 B1 165 158 46.84      
7 B2 997 956 597.25      
8 B2 671 643 1.08      
9 B2 492 472 5.75      

Unscaled Zero Point Vibrational Energy (zpe) 3541.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3396.5 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 MP2/aug-cc-pVDZ
ABC
0.39769 0.13674 0.10175

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.710
O2 0.000 0.000 -1.928
Mg3 0.000 0.000 1.550
O4 0.000 1.151 0.067
O5 0.000 -1.151 0.067

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.21792.26021.38881.3888
O21.21793.47812.30322.3032
Mg32.26023.47811.87751.8775
O41.38882.30321.87752.3022
O51.38882.30321.87752.3022

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 86.203 C1 O5 Mg3 86.203
O2 C1 O4 124.017 O2 C1 O5 124.017
O4 C1 O5 111.965 O4 Mg3 O5 75.628
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability