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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-897.905544
Energy at 298.15K-897.909313
HF Energy-896.753038
Nuclear repulsion energy388.110630
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/Def2TZVPP
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 1227 1168 272.52      
2 A1 833 793 307.24      
3 A1 758 721 49.78      
4 A1 597 568 9.59      
5 A1 405 385 60.39      
6 A2 385 366 0.00      
7 B1 1402 1334 263.54      
8 B1 565 538 39.03      
9 B1 107 102 43.40      
10 B2 804 765 435.67      
11 B2 653 622 1.74      
12 B2 474 451 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 4105.1 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3906.0 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/Def2TZVPP
ABC
0.17744 0.08300 0.08193

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.883
S2 0.000 0.000 0.578
O3 0.000 1.208 -0.470
O4 0.000 -1.208 -0.470
O5 -1.240 0.000 1.304
O6 1.240 0.000 1.304

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.46071.85881.85883.41923.4192
S22.46071.59871.59871.43651.4365
O31.85881.59872.41522.47802.4780
O41.85881.59872.41522.47802.4780
O53.41921.43652.47802.47802.4792
O63.41921.43652.47802.47802.4792

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 90.424 Mg1 O4 S2 90.424
O3 Mg1 O4 81.037 O3 S2 O4 98.115
O3 S2 O5 109.339 O3 S2 O6 109.339
O4 S2 O5 109.339 O4 S2 O6 109.339
O5 S2 O6 119.289
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability