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

using model chemistry: CISD/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 CISD/3-21G
 hartrees
Energy at 0K-15.712786
Energy at 298.15K 
HF Energy-15.673651
Nuclear repulsion energy3.322590
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 CISD/3-21G
Rotational Constants (cm-1) from geometry optimized at CISD/3-21G
B
4.56347

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

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 1.354
H3 0.000 0.000 -1.354

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.35381.3538
H21.35382.7075
H31.35382.7075

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