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All results from a given calculation for MgSO4 (Magnesium Sulfate)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-897.571484
Energy at 298.15K-897.575159
HF Energy-896.610636
Nuclear repulsion energy383.234467
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 MP2/6-311G**
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 1203 1143 273.81      
2 A1 785 746 360.62      
3 A1 742 705 18.68      
4 A1 580 551 12.89      
5 A1 394 374 61.12      
6 A2 366 348 0.00      
7 B1 1393 1323 272.24      
8 B1 550 522 49.90      
9 B1 114 109 44.04      
10 B2 767 729 374.75      
11 B2 619 589 18.81      
12 B2 463 440 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 3988.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3789.7 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 MP2/6-311G**
ABC
0.17299 0.08088 0.07992

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.908
S2 0.000 0.000 0.591
O3 0.000 1.218 -0.474
O4 0.000 -1.218 -0.474
O5 -1.250 0.000 1.314
O6 1.250 0.000 1.314

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.49921.88181.88183.45643.4564
S22.49921.61811.61811.44411.4441
O31.88181.61812.43642.49892.4989
O41.88181.61812.43642.49892.4989
O53.45641.44412.49892.49892.4998
O63.45641.44412.49892.49892.4998

picture of Magnesium Sulfate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Mg1 O3 S2 90.816 Mg1 O4 S2 90.816
O3 Mg1 O4 80.688 O3 S2 O4 97.679
O3 S2 O5 109.249 O3 S2 O6 109.249
O4 S2 O5 109.249 O4 S2 O6 109.249
O5 S2 O6 119.883
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability