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

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 2Σ
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-312.832516
Energy at 298.15K-312.832535
HF Energy-312.772355
Nuclear repulsion energy34.284610
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 1076 956 1.69      

Unscaled Zero Point Vibrational Energy (zpe) 537.9 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 478.1 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
0.65149

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)
Al1 0.000 0.000 0.614
O2 0.000 0.000 -0.998

Atom - Atom Distances (Å)
  Al1 O2
Al11.6116
O21.6116

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