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

using model chemistry: MP3=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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-897.440168
Energy at 298.15K-897.443929
HF Energy-896.523860
Nuclear repulsion energy384.246077
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=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 1210 1127 302.28      
2 A1 830 773 278.57      
3 A1 770 718 81.70      
4 A1 594 553 10.72      
5 A1 397 370 64.65      
6 A2 377 351 0.00      
7 B1 1373 1279 333.97      
8 B1 566 527 55.83      
9 B1 113 105 44.39      
10 B2 826 770 444.06      
11 B2 653 608 0.09      
12 B2 473 441 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 4091.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3811.1 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=FULL/6-31+G**
ABC
0.17472 0.08131 0.07996

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.906
S2 0.000 0.000 0.585
O3 0.000 1.206 -0.473
O4 0.000 -1.206 -0.473
O5 -1.250 0.000 1.318
O6 1.250 0.000 1.318

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.49171.87261.87263.45783.4578
S22.49171.60461.60461.44871.4487
O31.87261.60462.41132.49482.4948
O41.87261.60462.41132.49482.4948
O53.45781.44872.49482.49482.5000
O63.45781.44872.49482.49482.5000

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 91.212 Mg1 O4 S2 91.212
O3 Mg1 O4 80.159 O3 S2 O4 97.416
O3 S2 O5 109.484 O3 S2 O6 109.484
O4 S2 O5 109.484 O4 S2 O6 109.484
O5 S2 O6 119.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability