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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-897.566596
Energy at 298.15K-897.570316
HF Energy-896.612675
Nuclear repulsion energy384.279177
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 QCISD/6-311G**
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 1190 1135 283.93      
2 A1 804 767 310.29      
3 A1 754 719 32.92      
4 A1 587 560 9.72      
5 A1 398 380 62.45      
6 A2 371 354 0.00      
7 B1 1371 1308 264.05      
8 B1 559 533 51.27      
9 B1 115 110 42.93      
10 B2 781 745 376.63      
11 B2 637 608 3.76      
12 B2 466 445 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 4015.8 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3831.5 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 QCISD/6-311G**
ABC
0.17502 0.08111 0.07992

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.912
S2 0.000 0.000 0.591
O3 0.000 1.207 -0.472
O4 0.000 -1.207 -0.472
O5 -1.247 0.000 1.315
O6 1.247 0.000 1.315

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.50231.87901.87903.45893.4589
S22.50231.60801.60801.44161.4416
O31.87901.60802.41412.49042.4904
O41.87901.60802.41412.49042.4904
O53.45891.44162.49042.49042.4932
O63.45891.44162.49042.49042.4932

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 91.382 Mg1 O4 S2 91.382
O3 Mg1 O4 79.942 O3 S2 O4 97.295
O3 S2 O5 109.381 O3 S2 O6 109.381
O4 S2 O5 109.381 O4 S2 O6 109.381
O5 S2 O6 119.700
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability