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

using model chemistry: B3LYP/CEP-31G*

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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-39.989803
Energy at 298.15K-39.989547
HF Energy-39.989803
Nuclear repulsion energy16.257985
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 B3LYP/CEP-31G*
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 1123 1084 43.54      

Unscaled Zero Point Vibrational Energy (zpe) 561.4 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 542.2 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 B3LYP/CEP-31G*
B
1.03876

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.736
F2 0.000 0.000 0.631

Atom - Atom Distances (Å)
  O1 F2
O11.3670
F21.3670

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.045      
2 F -0.045      


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 -0.066 0.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.259 0.000 0.000
y 0.000 -9.285 0.000
z 0.000 0.000 -9.500
Traceless
 xyz
x -0.867 0.000 0.000
y 0.000 0.595 0.000
z 0.000 0.000 0.272
Polar
3z2-r20.544
x2-y2-0.974
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.445 0.000 0.000
y 0.000 0.532 0.000
z 0.000 0.000 1.772


<r2> (average value of r2) Å2
<r2> 12.085
(<r2>)1/2 3.476