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

using model chemistry: MP2/6-31+G**

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 MP2/6-31+G**
 hartrees
Energy at 0K-89.657242
Energy at 298.15K-89.656319
HF Energy-89.411839
Nuclear repulsion energy12.416051
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 MP2/6-31+G**
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 1379 1297 4.55      

Unscaled Zero Point Vibrational Energy (zpe) 689.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 648.6 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 MP2/6-31+G**
B
1.57222

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.909
O2 0.000 0.000 0.455

Atom - Atom Distances (Å)
  Be1 O2
Be11.3639
O21.3639

picture of beryllium oxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability