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All results from a given calculation for BeH2 (beryllium dihydride)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.080137
HF Energy0.080137
Nuclear repulsion energy3.657324
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
B
4.98411

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
H2 0.000 0.000 1.295
H3 0.000 0.000 -1.295

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.29541.2954
H21.29542.5908
H31.29542.5908

picture of beryllium dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Be1 H3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability