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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-310.424945
Energy at 298.15K-310.427708
HF Energy-309.810458
Nuclear repulsion energy149.496599
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/LANL2DZ
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 971 935 199.80      
2 A1 657 633 129.93      
3 A1 596 574 220.84      
4 A1 448 431 67.00      
5 A1 316 304 34.02      
6 A2 263 253 0.00      
7 B1 1069 1030 226.39      
8 B1 410 395 64.75      
9 B1 112 108 43.75      
10 B2 643 619 236.16      
11 B2 482 464 121.98      
12 B2 339 327 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 3152.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3036.0 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/LANL2DZ
ABC
0.14670 0.06911 0.06719

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -2.010
S2 0.000 0.000 0.663
O3 0.000 1.299 -0.605
O4 0.000 -1.299 -0.605
O5 -1.380 0.000 1.450
O6 1.380 0.000 1.450

Atom - Atom Distances (Å)
  Mg1 S2 O3 O4 O5 O6
Mg12.67341.91391.91393.72553.7255
S22.67341.81511.81511.58881.5888
O31.91391.81512.59792.79552.7955
O41.91391.81512.59792.79552.7955
O53.72551.58882.79552.79552.7603
O63.72551.58882.79552.79552.7603

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 91.562 Mg1 O4 S2 91.562
O3 Mg1 O4 85.486 O3 S2 O4 91.390
O3 S2 O5 110.244 O3 S2 O6 110.244
O4 S2 O5 110.244 O4 S2 O6 110.244
O5 S2 O6 120.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability