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

using model chemistry: CISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-15.820950
Energy at 298.15K-15.821342
HF Energy-15.768939
Nuclear repulsion energy3.356689
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/6-311G*
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 2011 1861 0.00      
2 Σu 2227 2060 226.01      
3 Πu 717 664 291.67      
3 Πu 717 664 291.67      

Unscaled Zero Point Vibrational Energy (zpe) 2836.2 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2624.3 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/6-311G*
B
4.65761

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

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 1.340
H3 0.000 0.000 -1.340

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.34001.3400
H21.34002.6800
H31.34002.6800

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