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

using model chemistry: B3PW91/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 B3PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-174.834841
Energy at 298.15K-174.834587
HF Energy-174.834841
Nuclear repulsion energy28.403328
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 B3PW91/aug-cc-pVDZ
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 1130 1090 47.31      

Unscaled Zero Point Vibrational Energy (zpe) 565.0 cm-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 545.0 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 B3PW91/aug-cc-pVDZ
B
1.07883

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.710
F2 0.000 0.000 0.631

Atom - Atom Distances (Å)
  O1 F2
O11.3414
F21.3414

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.148      
2 F -0.148      


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 0.048 0.048
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.503 0.000 0.000
y 0.000 -10.533 0.000
z 0.000 0.000 -9.650
Traceless
 xyz
x 0.589 0.000 0.000
y 0.000 -0.957 0.000
z 0.000 0.000 0.367
Polar
3z2-r20.735
x2-y21.031
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.958 0.000 0.000
y 0.000 1.004 0.000
z 0.000 0.000 1.941


<r2> (average value of r2) Å2
<r2> 13.802
(<r2>)1/2 3.715