return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HSEh1PBE/6-31G

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 HSEh1PBE/6-31G
 hartrees
Energy at 0K-174.682710
Energy at 298.15K-174.682437
HF Energy-174.682710
Nuclear repulsion energy26.940287
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 HSEh1PBE/6-31G
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 1008 965 28.49      

Unscaled Zero Point Vibrational Energy (zpe) 504.2 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 482.3 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 HSEh1PBE/6-31G
B
0.97055

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.749
F2 0.000 0.000 0.666

Atom - Atom Distances (Å)
  O1 F2
O11.4143
F21.4143

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.109      
2 F -0.109      


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 -0.220 0.220
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.195 0.000 0.000
y 0.000 -9.223 0.000
z 0.000 0.000 -9.679
Traceless
 xyz
x -0.743 0.000 0.000
y 0.000 0.714 0.000
z 0.000 0.000 0.030
Polar
3z2-r20.060
x2-y2-0.971
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.179 0.000 0.000
y 0.000 0.336 0.000
z 0.000 0.000 1.704


<r2> (average value of r2) Å2
<r2> 14.529
(<r2>)1/2 3.812