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

using model chemistry: wB97X-D/SDD

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 wB97X-D/SDD
 hartrees
Energy at 0K-174.841949
Energy at 298.15K-174.841680
HF Energy-174.841949
Nuclear repulsion energy27.113529
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 wB97X-D/SDD
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 1031 1031 38.03      

Unscaled Zero Point Vibrational Energy (zpe) 515.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 515.7 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 wB97X-D/SDD
B
0.98308

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.744
F2 0.000 0.000 0.661

Atom - Atom Distances (Å)
  O1 F2
O11.4052
F21.4052

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.095      
2 F -0.095      


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 -0.284 0.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.270 0.000 0.000
y 0.000 -9.274 0.000
z 0.000 0.000 -9.796
Traceless
 xyz
x -0.735 0.000 0.000
y 0.000 0.760 0.000
z 0.000 0.000 -0.024
Polar
3z2-r2-0.049
x2-y2-0.997
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.176 0.000 0.000
y 0.000 0.337 0.000
z 0.000 0.000 1.807


<r2> (average value of r2) Å2
<r2> 14.472
(<r2>)1/2 3.804