return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-897.400860
Energy at 298.15K-897.404525
HF Energy-896.511355
Nuclear repulsion energy382.673283
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 CCSD/6-31G*
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 1193 1126 273.33      
2 A1 805 760 287.56      
3 A1 755 713 47.49      
4 A1 587 554 10.71      
5 A1 394 372 59.33      
6 A2 361 341 0.00      
7 B1 1368 1292 250.90      
8 B1 552 521 49.03      
9 B1 112 106 43.52      
10 B2 802 757 381.57      
11 B2 637 602 2.98      
12 B2 464 438 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 4015.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3791.7 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 CCSD/6-31G*
ABC
0.17194 0.08097 0.07981

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.902
S2 0.000 0.000 0.587
O3 0.000 1.219 -0.478
O4 0.000 -1.219 -0.478
O5 -1.257 0.000 1.318
O6 1.257 0.000 1.318

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.48921.87441.87443.45683.4568
S22.48921.61841.61841.45401.4540
O31.87441.61842.43722.50802.5080
O41.87441.61842.43722.50802.5080
O53.45681.45402.50802.50802.5138
O63.45681.45402.50802.50802.5138

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 90.599 Mg1 O4 S2 90.599
O3 Mg1 O4 81.102 O3 S2 O4 97.701
O3 S2 O5 109.319 O3 S2 O6 109.319
O4 S2 O5 109.319 O4 S2 O6 109.319
O5 S2 O6 119.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability