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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-462.765231
Energy at 298.15K-462.767127
HF Energy-462.077328
Nuclear repulsion energy188.400651
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/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 1869 1765 453.29      
2 A1 933 881 93.37      
3 A1 833 786 13.94      
4 A1 545 515 97.61      
5 B1 817 772 24.76      
6 B1 166 157 47.26      
7 B2 1078 1018 525.72      
8 B2 694 656 0.30      
9 B2 506 478 2.85      

Unscaled Zero Point Vibrational Energy (zpe) 3720.6 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3513.4 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 CCSD/6-31G*
ABC
0.40393 0.13842 0.10309

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 -1.915
Mg3 0.000 0.000 1.542
O4 0.000 1.142 0.066
O5 0.000 -1.142 0.066

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.20912.24761.37841.3784
O21.20913.45672.28642.2864
Mg32.24763.45671.86641.8664
O41.37842.28641.86642.2844
O51.37842.28641.86642.2844

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 86.306 C1 O5 Mg3 86.306
O2 C1 O4 124.039 O2 C1 O5 124.039
O4 C1 O5 111.922 O4 Mg3 O5 75.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability