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

using model chemistry: B2PLYP/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 B2PLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-174.778176
Energy at 298.15K-174.777917
HF Energy-174.654778
Nuclear repulsion energy28.077574
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 B2PLYP/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 1089 1089 49.09      

Unscaled Zero Point Vibrational Energy (zpe) 544.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 544.3 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 B2PLYP/aug-cc-pVDZ
B
1.05423

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.718
F2 0.000 0.000 0.639

Atom - Atom Distances (Å)
  O1 F2
O11.3570
F21.3570

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.166      
2 F -0.166      


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 -0.031 0.031
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.619 0.000 0.000
y 0.000 -10.663 0.000
z 0.000 0.000 -9.673
Traceless
 xyz
x 0.549 0.000 0.000
y 0.000 -1.017 0.000
z 0.000 0.000 0.468
Polar
3z2-r20.935
x2-y21.044
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.962 0.000 0.000
y 0.000 1.003 0.000
z 0.000 0.000 1.991


<r2> (average value of r2) Å2
<r2> 14.035
(<r2>)1/2 3.746