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

using model chemistry: HF/Def2TZVPP

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 HF/Def2TZVPP
 hartrees
Energy at 0K-174.203658
Energy at 298.15K-174.203412
HF Energy-174.203658
Nuclear repulsion energy29.034528
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 HF/Def2TZVPP
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 1211 1098 52.26      

Unscaled Zero Point Vibrational Energy (zpe) 605.7 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 549.0 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 HF/Def2TZVPP
B
1.12731

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.697
F2 0.000 0.000 0.619

Atom - Atom Distances (Å)
  O1 F2
O11.3157
F21.3157

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.082      
2 F -0.082      


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 -0.304 0.304
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.159 0.000 0.000
y 0.000 -9.154 0.000
z 0.000 0.000 -9.755
Traceless
 xyz
x -0.704 0.000 0.000
y 0.000 0.803 0.000
z 0.000 0.000 -0.099
Polar
3z2-r2-0.198
x2-y2-1.004
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.631 0.000 0.000
y 0.000 0.667 0.000
z 0.000 0.000 1.618


<r2> (average value of r2) Å2
<r2> 13.345
(<r2>)1/2 3.653