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All results from a given calculation for BeO (beryllium oxide)

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-89.699788
Energy at 298.15K-89.698868
HF Energy-89.411208
Nuclear repulsion energy12.502901
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 QCISD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 1434 1358 155.19      

Unscaled Zero Point Vibrational Energy (zpe) 716.8 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 679.1 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 QCISD/6-31G(2df,p)
B
1.59429

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.903
O2 0.000 0.000 0.451

Atom - Atom Distances (Å)
  Be1 O2
Be11.3544
O21.3544

picture of beryllium oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability