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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-15.713173
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*
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 1984 1854 0.00      
2 Σu 2221 2075 195.11      
3 Πu 714 667 230.59      
3 Πu 714 667 230.59      

Unscaled Zero Point Vibrational Energy (zpe) 2816.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2631.8 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 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
Charges, Dipole, Quadrupole and Polarizability