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

using model chemistry: QCISD(T)=FULL/6-31+G**

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)=FULL/6-31+G**
 hartrees
Energy at 0K-462.836671
Energy at 298.15K-462.838512
HF Energy-462.085549
Nuclear repulsion energy187.221555
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)=FULL/6-31+G**
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 1779 1779        
2 A1 893 893        
3 A1 808 808        
4 A1 526 526        
5 B1 794 794        
6 B1 168 168        
7 B2 1017 1017        
8 B2 674 674        
9 B2 489 489        

Unscaled Zero Point Vibrational Energy (zpe) 3573.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3573.5 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 QCISD(T)=FULL/6-31+G**
ABC
0.39959 0.13652 0.10176

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

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 -1.927
Mg3 0.000 0.000 1.554
O4 0.000 1.148 0.065
O5 0.000 -1.148 0.065

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.21702.26371.38531.3853
O21.21703.48072.29912.2991
Mg32.26373.48071.88031.8803
O41.38532.29911.88032.2968
O51.38532.29911.88032.2968

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 86.365 C1 O5 Mg3 86.365
O2 C1 O4 124.007 O2 C1 O5 124.007
O4 C1 O5 111.986 O4 Mg3 O5 75.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability