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

using model chemistry: mPW1PW91/TZVP

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 mPW1PW91/TZVP
 hartrees
Energy at 0K-174.901506
Energy at 298.15K-174.901253
HF Energy-174.901506
Nuclear repulsion energy28.464004
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 mPW1PW91/TZVP
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 1145 1092 53.59      

Unscaled Zero Point Vibrational Energy (zpe) 572.3 cm-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 546.0 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 mPW1PW91/TZVP
B
1.08345

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.709
F2 0.000 0.000 0.630

Atom - Atom Distances (Å)
  O1 F2
O11.3386
F21.3386

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.033      
2 F -0.033      


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 -0.005 0.005
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.360 0.000 0.000
y 0.000 -9.345 0.000
z 0.000 0.000 -9.793
Traceless
 xyz
x -0.791 0.000 0.000
y 0.000 0.732 0.000
z 0.000 0.000 0.059
Polar
3z2-r20.119
x2-y2-1.015
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.541 0.000 0.000
y 0.000 0.576 0.000
z 0.000 0.000 1.720


<r2> (average value of r2) Å2
<r2> 13.730
(<r2>)1/2 3.705