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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-316.969978
Energy at 298.15K-316.969892
HF Energy-316.749644
Nuclear repulsion energy33.196870
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/aug-cc-pVDZ
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 653 626 2073.28      

Unscaled Zero Point Vibrational Energy (zpe) 326.5 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 313.1 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/aug-cc-pVDZ
B
0.61081

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.632
O2 0.000 0.000 -1.026

Atom - Atom Distances (Å)
  Al1 O2
Al11.6578
O21.6578

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability