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 MgH2 (magnesium dihydride)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-199.607567
Energy at 298.15K-199.608839
HF Energy-199.581316
Nuclear repulsion energy7.465367
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 MP2/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 1596 1524 0.00      
2 Σu 1634 1559 310.50      
3 Πu 489 466 408.39      
3 Πu 489 466 408.39      

Unscaled Zero Point Vibrational Energy (zpe) 2103.6 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2007.9 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 MP2/3-21G
B
2.77300

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.000
H2 0.000 0.000 1.737
H3 0.000 0.000 -1.737

Atom - Atom Distances (Å)
  Mg1 H2 H3
Mg11.73671.7367
H21.73673.4733
H31.73673.4733

picture of magnesium dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Mg1 H3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability