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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-897.921776
Energy at 298.15K-897.925457
HF Energy-896.731848
Nuclear repulsion energy385.132549
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/aug-cc-pVTZ
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 1194 1138 258.02      
2 A1 805 768 308.75      
3 A1 743 708 40.33      
4 A1 579 552 11.31      
5 A1 391 373 57.62      
6 A2 371 354 0.00      
7 B1 1361 1297 266.39      
8 B1 545 519 36.74      
9 B1 103 98 42.76      
10 B2 785 748 409.37      
11 B2 638 608 3.47      
12 B2 463 442 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 3989.4 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 3801.5 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 MP2/aug-cc-pVTZ
ABC
0.17428 0.08191 0.08083

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.894
S2 0.000 0.000 0.578
O3 0.000 1.212 -0.470
O4 0.000 -1.212 -0.470
O5 -1.247 0.000 1.312
O6 1.247 0.000 1.312

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.47181.87021.87023.43973.4397
S22.47181.60201.60201.44691.4469
O31.87021.60202.42402.48952.4895
O41.87021.60202.42402.48952.4895
O53.43971.44692.48952.48952.4938
O63.43971.44692.48952.48952.4938

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 90.440 Mg1 O4 S2 90.440
O3 Mg1 O4 80.793 O3 S2 O4 98.326
O3 S2 O5 109.372 O3 S2 O6 109.372
O4 S2 O5 109.372 O4 S2 O6 109.372
O5 S2 O6 119.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability