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

using model chemistry: BLYP/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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-174.901496
Energy at 298.15K-174.901229
HF Energy-174.901496
Nuclear repulsion energy27.564664
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 BLYP/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 1032 1030 35.31      

Unscaled Zero Point Vibrational Energy (zpe) 516.1 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 515.1 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 BLYP/aug-cc-pVDZ
B
1.01606

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.732
F2 0.000 0.000 0.650

Atom - Atom Distances (Å)
  O1 F2
O11.3822
F21.3822

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.107      
2 F -0.107      


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 0.109 0.109
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.715 0.000 0.000
y 0.000 -10.783 0.000
z 0.000 0.000 -9.754
Traceless
 xyz
x 0.554 0.000 0.000
y 0.000 -1.048 0.000
z 0.000 0.000 0.495
Polar
3z2-r20.990
x2-y21.068
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.005 0.000 0.000
y 0.000 1.083 0.000
z 0.000 0.000 2.134


<r2> (average value of r2) Å2
<r2> 14.390
(<r2>)1/2 3.793