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All results from a given calculation for FO (Oxygen monofluoride)

using model chemistry: HF/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-174.149905
Energy at 298.15K-174.149656
HF Energy-174.149905
Nuclear repulsion energy28.900155
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 HF/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 1174 1069 48.73      

Unscaled Zero Point Vibrational Energy (zpe) 587.1 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 534.6 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 HF/aug-cc-pVDZ
B
1.11690

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.698
F2 0.000 0.000 0.620

Atom - Atom Distances (Å)
  O1 F2
O11.3184
F21.3184

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.280      
2 F -0.280      


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 -0.329 0.329
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.347 0.000 0.000
y 0.000 -9.300 0.000
z 0.000 0.000 -9.713
Traceless
 xyz
x -0.841 0.000 0.000
y 0.000 0.730 0.000
z 0.000 0.000 0.111
Polar
3z2-r20.222
x2-y2-1.047
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.878 0.000 0.000
y 0.000 0.881 0.000
z 0.000 0.000 1.756


<r2> (average value of r2) Å2
<r2> 13.474
(<r2>)1/2 3.671