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

using model chemistry: MP2=FULL/6-31G

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 MP2=FULL/6-31G
 hartrees
Energy at 0K-89.565848
Energy at 298.15K-89.564918
HF Energy-89.374447
Nuclear repulsion energy12.102827
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 MP2=FULL/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1267 1203 67.20      

Unscaled Zero Point Vibrational Energy (zpe) 633.2 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 601.6 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 MP2=FULL/6-31G
B
1.49389

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.933
O2 0.000 0.000 0.466

Atom - Atom Distances (Å)
  Be1 O2
Be11.3992
O21.3992

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