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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*
 hartrees
Energy at 0K-892.653960
Energy at 298.15K-892.657664
HF Energy-891.983527
Nuclear repulsion energy381.922551
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=FULL/3-21G*
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 1213 1150 245.52      
2 A1 786 745 308.13      
3 A1 770 730 62.14      
4 A1 582 552 9.75      
5 A1 399 378 48.50      
6 A2 376 357 0.00      
7 B1 1420 1346 197.03      
8 B1 539 511 48.49      
9 B1 120 114 41.30      
10 B2 781 741 284.21      
11 B2 632 599 51.50      
12 B2 473 448 6.68      

Unscaled Zero Point Vibrational Energy (zpe) 4045.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3835.1 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 MP2=FULL/3-21G*
ABC
0.16871 0.08135 0.08049

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.879
S2 0.000 0.000 0.588
O3 0.000 1.236 -0.490
O4 0.000 -1.236 -0.490
O5 -1.264 0.000 1.311
O6 1.264 0.000 1.311

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.46651.85931.85933.43113.4311
S22.46651.63941.63941.45601.4560
O31.85931.63942.47152.52322.5232
O41.85931.63942.47152.52322.5232
O53.43111.45602.52322.52322.5271
O63.43111.45602.52322.52322.5271

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 89.427 Mg1 O4 S2 89.427
O3 Mg1 O4 83.308 O3 S2 O4 97.838
O3 S2 O5 109.058 O3 S2 O6 109.058
O4 S2 O5 109.058 O4 S2 O6 109.058
O5 S2 O6 120.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability