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

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-897.416792
Energy at 298.15K-897.420523
HF Energy-896.534198
Nuclear repulsion energy381.501845
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 MP3/cc-pVDZ
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 1200 1137 280.66      
2 A1 810 768 279.54      
3 A1 768 728 63.67      
4 A1 588 558 9.26      
5 A1 394 374 59.85      
6 A2 367 348 0.00      
7 B1 1369 1298 280.95      
8 B1 552 523 57.84      
9 B1 115 109 44.38      
10 B2 805 763 395.51      
11 B2 646 613 5.39      
12 B2 470 446 2.58      

Unscaled Zero Point Vibrational Energy (zpe) 4042.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3831.8 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 MP3/cc-pVDZ
ABC
0.17179 0.08038 0.07899

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

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 0.595
O3 0.000 1.215 -0.486
O4 0.000 -1.215 -0.486
O5 -1.261 0.000 1.324
O6 1.261 0.000 1.324

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.50501.87181.87183.47183.4718
S22.50501.62641.62641.45721.4572
O31.87181.62642.43012.51912.5191
O41.87181.62642.43012.51912.5191
O53.47181.45722.51912.51912.5228
O63.47181.45722.51912.51912.5228

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 91.188 Mg1 O4 S2 91.188
O3 Mg1 O4 80.950 O3 S2 O4 96.675
O3 S2 O5 109.439 O3 S2 O6 109.439
O4 S2 O5 109.439 O4 S2 O6 109.439
O5 S2 O6 119.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability