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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-897.859710
Energy at 298.15K-897.863614
HF Energy-896.730766
Nuclear repulsion energy389.655913
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-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 1260 1190 285.94      
2 A1 875 827 257.09      
3 A1 796 752 95.30      
4 A1 615 581 8.58      
5 A1 414 391 64.43      
6 A2 397 375 0.00      
7 B1 1427 1348 296.93      
8 B1 588 555 49.86      
9 B1 108 102 43.64      
10 B2 863 816 434.53      
11 B2 683 646 0.30      
12 B2 492 465 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 4258.6 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 4023.1 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-pVTZ
ABC
0.17957 0.08361 0.08228

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.880
S2 0.000 0.000 0.574
O3 0.000 1.190 -0.464
O4 0.000 -1.190 -0.464
O5 -1.232 0.000 1.301
O6 1.232 0.000 1.301

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.45381.84971.84973.41123.4112
S22.45381.57901.57901.43071.4307
O31.84971.57902.38012.45952.4595
O41.84971.57902.38012.45952.4595
O53.41121.43072.45952.45952.4644
O63.41121.43072.45952.45952.4644

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 91.044 Mg1 O4 S2 91.044
O3 Mg1 O4 80.089 O3 S2 O4 97.823
O3 S2 O5 109.511 O3 S2 O6 109.511
O4 S2 O5 109.511 O4 S2 O6 109.511
O5 S2 O6 118.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability