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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-17.662349
Energy at 298.15K-17.662279
HF Energy-17.549390
Nuclear repulsion energy5.431575
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 691 668 25.95      

Unscaled Zero Point Vibrational Energy (zpe) 345.5 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 333.8 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/CEP-31G
B
0.54586

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 0.668
O2 0.000 0.000 -1.086

Atom - Atom Distances (Å)
  Al1 O2
Al11.7537
O21.7537

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability