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

using model chemistry: ROHF/6-31+G**

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 ROHF/6-31+G**
 hartrees
Energy at 0K-149.601370
Energy at 298.15K-149.601370
HF Energy-149.601370
Nuclear repulsion energy29.125558
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 ROHF/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 2013 1723 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1006.5 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 861.5 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 ROHF/6-31+G**
B
1.55895

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.581
O2 0.000 0.000 -0.581

Atom - Atom Distances (Å)
  O1 O2
O11.1628
O21.1628

picture of Oxygen diatomic state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.000      
2 O 0.000      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.988 0.000 0.000
y 0.000 -9.988 0.000
z 0.000 0.000 -10.543
Traceless
 xyz
x 0.278 0.000 0.000
y 0.000 0.278 0.000
z 0.000 0.000 -0.555
Polar
3z2-r2-1.111
x2-y20.000
xy0.000
xz0.000
yz0.000


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> 11.763
(<r2>)1/2 3.430