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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-897.431570
Energy at 298.15K-897.435129
HF Energy-896.517406
Nuclear repulsion energy380.051590
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 MP2/6-31+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 1169 1100 273.48      
2 A1 767 721 357.77      
3 A1 728 684 15.64      
4 A1 566 533 14.04      
5 A1 382 359 57.12      
6 A2 352 331 0.00      
7 B1 1339 1260 285.11      
8 B1 529 498 43.72      
9 B1 109 103 43.74      
10 B2 755 710 408.80      
11 B2 609 573 17.06      
12 B2 451 425 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 3878.0 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 3647.6 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 MP2/6-31+G**
ABC
0.16949 0.07982 0.07884

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.914
S2 0.000 0.000 0.590
O3 0.000 1.230 -0.481
O4 0.000 -1.230 -0.481
O5 -1.263 0.000 1.327
O6 1.263 0.000 1.327

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.50461.88861.88863.47863.4786
S22.50461.63161.63161.46221.4622
O31.88861.63162.46062.52572.5257
O41.88861.63162.46062.52572.5257
O53.47861.46222.52572.52572.5263
O63.47861.46222.52572.52572.5263

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 90.410 Mg1 O4 S2 90.410
O3 Mg1 O4 81.297 O3 S2 O4 97.882
O3 S2 O5 109.321 O3 S2 O6 109.321
O4 S2 O5 109.321 O4 S2 O6 109.321
O5 S2 O6 119.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability