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

using model chemistry: CCSD(T)/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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-462.909130
Energy at 298.15K-462.910977
HF Energy-462.134368
Nuclear repulsion energy187.171533
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 CCSD(T)/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 1751 1685        
2 A1 880 847        
3 A1 808 778        
4 A1 525 505        
5 B1 791 761        
6 B1 165 159        
7 B2 1006 969        
8 B2 672 646        
9 B2 492 473        

Unscaled Zero Point Vibrational Energy (zpe) 3544.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3411.7 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 CCSD(T)/aug-cc-pVDZ
ABC
0.39841 0.13672 0.10179

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -1.929
Mg3 0.000 0.000 1.550
O4 0.000 1.150 0.068
O5 0.000 -1.150 0.068

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.21822.26011.38901.3890
O21.21823.47832.30452.3045
Mg32.26013.47831.87531.8753
O41.38902.30451.87532.3001
O51.38902.30451.87532.3001

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 86.278 C1 O5 Mg3 86.278
O2 C1 O4 124.105 O2 C1 O5 124.105
O4 C1 O5 111.790 O4 Mg3 O5 75.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability