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All results from a given calculation for O2 (Oxygen diatomic)

using model chemistry: QCISD(T)/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at QCISD(T)/CEP-31G*
 hartrees
Energy at 0K-31.625088
Energy at 298.15K-31.625082
HF Energy-31.283119
Nuclear repulsion energy15.259936
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 QCISD(T)/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 Σg 1569 1496        

Unscaled Zero Point Vibrational Energy (zpe) 784.4 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 748.1 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 QCISD(T)/CEP-31G*
B
1.35382

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.624
O2 0.000 0.000 -0.624

Atom - Atom Distances (Å)
  O1 O2
O11.2478
O21.2478

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