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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-74.375095
Energy at 298.15K-74.378574
HF Energy-73.454023
Nuclear repulsion energy107.107790
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/CEP-121G*
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 1159 1104 259.92      
2 A1 751 715 332.92      
3 A1 702 669 23.29      
4 A1 555 529 18.06      
5 A1 376 358 56.78      
6 A2 340 324 0.00      
7 B1 1331 1268 269.63      
8 B1 520 495 44.08      
9 B1 111 105 45.53      
10 B2 739 704 396.41      
11 B2 589 562 17.85      
12 B2 440 420 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 3806.0 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3626.3 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/CEP-121G*
ABC
0.16742 0.07936 0.07830

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.912
S2 0.000 0.000 0.594
O3 0.000 1.236 -0.492
O4 0.000 -1.236 -0.492
O5 -1.272 0.000 1.333
O6 1.272 0.000 1.333

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.50581.88301.88303.48523.4852
S22.50581.64551.64551.47121.4712
O31.88301.64552.47302.54492.5449
O41.88301.64552.47302.54492.5449
O53.48521.47122.54492.54492.5445
O63.48521.47122.54492.54492.5445

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 90.239 Mg1 O4 S2 90.239
O3 Mg1 O4 82.091 O3 S2 O4 97.431
O3 S2 O5 109.351 O3 S2 O6 109.351
O4 S2 O5 109.351 O4 S2 O6 109.351
O5 S2 O6 119.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability