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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-462.885041
Energy at 298.15K-462.886976
HF Energy-462.167427
Nuclear repulsion energy189.746094
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 MP3/TZVP
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 1882 1760 564.48      
2 A1 970 908 109.31      
3 A1 848 793 18.05      
4 A1 542 506 122.38      
5 B1 836 782 29.59      
6 B1 156 146 56.99      
7 B2 1120 1048 567.42      
8 B2 711 665 0.00      
9 B2 507 474 12.23      

Unscaled Zero Point Vibrational Energy (zpe) 3786.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3540.7 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 MP3/TZVP
ABC
0.41764 0.13879 0.10417

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.709
O2 0.000 0.000 -1.905
Mg3 0.000 0.000 1.545
O4 0.000 1.123 0.060
O5 0.000 -1.123 0.060

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.19612.25411.36141.3614
O21.19613.45022.26372.2637
Mg32.25413.45021.86181.8618
O41.36142.26371.86182.2466
O51.36142.26371.86182.2466

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 87.297 C1 O5 Mg3 87.297
O2 C1 O4 124.405 O2 C1 O5 124.405
O4 C1 O5 111.190 O4 Mg3 O5 74.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability