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

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-897.863092
Energy at 298.15K-897.866936
HF Energy-896.615519
Nuclear repulsion energy386.748453
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=FULL/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 1235 1235 306.39      
2 A1 846 846 285.88      
3 A1 780 780 83.02      
4 A1 606 606 9.39      
5 A1 408 408 68.05      
6 A2 386 386 0.00      
7 B1 1416 1416 330.97      
8 B1 584 584 63.39      
9 B1 117 117 45.28      
10 B2 830 830 425.80      
11 B2 660 660 0.26      
12 B2 481 481 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 4173.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4173.5 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 MP3=FULL/6-311G**
ABC
0.17818 0.08193 0.08062

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.907
S2 0.000 0.000 0.588
O3 0.000 1.194 -0.467
O4 0.000 -1.194 -0.467
O5 -1.237 0.000 1.309
O6 1.237 0.000 1.309

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.49511.87061.87063.44633.4463
S22.49511.59381.59381.43231.4323
O31.87061.59382.38862.47272.4727
O41.87061.59382.38862.47272.4727
O53.44631.43232.47272.47272.4748
O63.44631.43232.47272.47272.4748

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 91.788 Mg1 O4 S2 91.788
O3 Mg1 O4 79.354 O3 S2 O4 97.070
O3 S2 O5 109.482 O3 S2 O6 109.482
O4 S2 O5 109.482 O4 S2 O6 109.482
O5 S2 O6 119.515
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability