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

using model chemistry: MP2=FULL/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=FULL/6-31+G**
 hartrees
Energy at 0K-897.467766
Energy at 298.15K-897.471348
HF Energy-896.518383
Nuclear repulsion energy380.757017
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=FULL/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 1175 1103 275.53      
2 A1 773 726 357.46      
3 A1 732 688 15.39      
4 A1 568 534 13.38      
5 A1 382 359 57.27      
6 A2 356 334 0.00      
7 B1 1347 1265 285.54      
8 B1 532 499 44.25      
9 B1 110 104 43.36      
10 B2 761 714 411.47      
11 B2 615 577 15.64      
12 B2 454 427 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 3901.4 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3664.2 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=FULL/6-31+G**
ABC
0.16988 0.08021 0.07917

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.910
S2 0.000 0.000 0.589
O3 0.000 1.228 -0.480
O4 0.000 -1.228 -0.480
O5 -1.263 0.000 1.323
O6 1.263 0.000 1.323

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.49841.88451.88453.47073.4707
S22.49841.62801.62801.46071.4607
O31.88451.62802.45582.52072.5207
O41.88451.62802.45582.52072.5207
O53.47071.46072.52072.52072.5253
O63.47071.46072.52072.52072.5253

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 90.378 Mg1 O4 S2 90.378
O3 Mg1 O4 81.323 O3 S2 O4 97.921
O3 S2 O5 109.277 O3 S2 O6 109.277
O4 S2 O5 109.277 O4 S2 O6 109.277
O5 S2 O6 119.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability