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All results from a given calculation for HOF (Hypofluorous acid)

using model chemistry: PBEPBE/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-31G
 hartrees
Energy at 0K-175.324782
Energy at 298.15K 
HF Energy-175.324782
Nuclear repulsion energy31.812127
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 PBEPBE/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3394 3347 6.99 66.07 0.36 0.52
2 A' 1259 1241 57.75 8.79 0.70 0.82
3 A' 886 873 1.51 7.43 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2769.0 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 2730.8 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 PBEPBE/6-31G
ABC
18.18936 0.80576 0.77158

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 0.752 0.000
H2 -0.939 0.874 0.000
F3 0.055 -0.766 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.00211.5177
H21.00211.9174
F31.51771.9174

picture of Hypofluorous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 O1 F3 96.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.255      
2 H 0.398      
3 F -0.143      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.058 0.920 0.000 2.254
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.863 -1.836 0.000
y -1.836 -9.913 0.000
z 0.000 0.000 -11.021
Traceless
 xyz
x 1.605 -1.836 0.000
y -1.836 0.028 0.000
z 0.000 0.000 -1.633
Polar
3z2-r2-3.266
x2-y21.051
xy-1.836
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.940 -0.189 0.000
y -0.189 1.798 0.000
z 0.000 0.000 0.229


<r2> (average value of r2) Å2
<r2> 17.702
(<r2>)1/2 4.207