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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-88.320383
Energy at 298.15K-88.319453
HF Energy-88.174654
Nuclear repulsion energy12.333646
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/STO-3G
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 1393 1238 210.88      

Unscaled Zero Point Vibrational Energy (zpe) 696.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 619.1 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 MP2=FULL/STO-3G
B
1.55142

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.915
O2 0.000 0.000 0.458

Atom - Atom Distances (Å)
  Be1 O2
Be11.3730
O21.3730

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