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

using model chemistry: ROMP2/aug-cc-pVTZ

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 ROMP2/aug-cc-pVTZ
 hartrees
Energy at 0K-150.140600
Energy at 298.15K-150.140580
HF Energy-149.642605
Nuclear repulsion energy27.004275
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 ROMP2/aug-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 Σg 1251 1251        

Unscaled Zero Point Vibrational Energy (zpe) 625.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 625.4 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 ROMP2/aug-cc-pVTZ
B
1.34073

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.627
O2 0.000 0.000 -0.627

Atom - Atom Distances (Å)
  O1 O2
O11.2539
O21.2539

picture of Oxygen diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.000      
2 O 0.000      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 12.643
(<r2>)1/2 3.556