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All results from a given calculation for AlO (Aluminum monoxide)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-17.773874
Energy at 298.15K-17.773792
HF Energy-17.578110
Nuclear repulsion energy5.825867
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/CEP-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 668 634 2832.61      

Unscaled Zero Point Vibrational Energy (zpe) 334.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 317.1 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/CEP-31G*
B
0.62799

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.623
O2 0.000 0.000 -1.012

Atom - Atom Distances (Å)
  Al1 O2
Al11.6350
O21.6350

picture of Aluminum monoxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability