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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-462.790407
Energy at 298.15K-462.792235
HF Energy-462.075210
Nuclear repulsion energy187.556564
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 QCISD(T)/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 1826 1752        
2 A1 895 858        
3 A1 810 777        
4 A1 534 512        
5 B1 789 757        
6 B1 163 156        
7 B2 1018 977        
8 B2 675 647        
9 B2 494 474        

Unscaled Zero Point Vibrational Energy (zpe) 3601.9 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3455.3 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 QCISD(T)/6-31G*
ABC
0.39757 0.13771 0.10228

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.707
O2 0.000 0.000 -1.921
Mg3 0.000 0.000 1.545
O4 0.000 1.151 0.067
O5 0.000 -1.151 0.067

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.21402.25191.38741.3874
O21.21403.46592.29752.2975
Mg32.25193.46591.87331.8733
O41.38742.29751.87332.3026
O51.38742.29751.87332.3026

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 85.996 C1 O5 Mg3 85.996
O2 C1 O4 123.919 O2 C1 O5 123.919
O4 C1 O5 112.162 O4 Mg3 O5 75.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability