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

using model chemistry: MP2/CEP-31G*

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-31G*
 hartrees
Energy at 0K-74.313968
Energy at 298.15K-74.317433
HF Energy-73.443482
Nuclear repulsion energy106.954217
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-31G*
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 1158 1099 266.70      
2 A1 751 713 356.49      
3 A1 700 665 7.25      
4 A1 553 525 19.43      
5 A1 376 357 59.52      
6 A2 351 333 0.00      
7 B1 1329 1262 258.98      
8 B1 518 492 45.42      
9 B1 105 100 45.24      
10 B2 745 707 400.80      
11 B2 593 563 27.63      
12 B2 444 422 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 3812.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3619.3 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-31G*
ABC
0.16647 0.07920 0.07818

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

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 0.596
O3 0.000 1.241 -0.491
O4 0.000 -1.241 -0.491
O5 -1.275 0.000 1.331
O6 1.275 0.000 1.331

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.51061.88771.88773.48633.4863
S22.51061.65001.65001.47151.4715
O31.88771.65002.48132.54652.5465
O41.88771.65002.48132.54652.5465
O53.48631.47152.54652.54652.5506
O63.48631.47152.54652.54652.5506

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 90.157 Mg1 O4 S2 90.157
O3 Mg1 O4 82.177 O3 S2 O4 97.509
O3 S2 O5 109.201 O3 S2 O6 109.201
O4 S2 O5 109.201 O4 S2 O6 109.201
O5 S2 O6 120.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability