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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-317.038523
Energy at 298.15K-317.038474
HF Energy-316.776417
Nuclear repulsion energy33.714342
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/cc-pVTZ
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 733 696 2112.35      

Unscaled Zero Point Vibrational Energy (zpe) 366.3 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 347.8 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/cc-pVTZ
B
0.63000

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.622
O2 0.000 0.000 -1.011

Atom - Atom Distances (Å)
  Al1 O2
Al11.6324
O21.6324

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability