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

using model chemistry: B97D3/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/cc-pVQZ
 hartrees
Energy at 0K-175.539688
Energy at 298.15K 
HF Energy-175.539688
Nuclear repulsion energy33.326106
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 B97D3/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3642 3642 28.83 50.39 0.24 0.39
2 A' 1373 1373 56.12 3.72 0.55 0.71
3 A' 928 928 6.55 9.31 0.27 0.42

Unscaled Zero Point Vibrational Energy (zpe) 2971.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2971.4 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 B97D3/cc-pVQZ
ABC
19.37004 0.88973 0.85066

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 0.714 0.000
H2 -0.911 0.849 0.000
F3 0.054 -0.729 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97431.4429
H20.97431.8496
F31.44291.8496

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 97.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.151      
2 H 0.279      
3 F -0.128      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.663 0.881 0.000 1.882
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.995 -1.588 0.000
y -1.588 -9.992 0.000
z 0.000 0.000 -11.187
Traceless
 xyz
x 1.594 -1.588 0.000
y -1.588 0.099 0.000
z 0.000 0.000 -1.693
Polar
3z2-r2-3.386
x2-y20.997
xy-1.588
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.347 -0.137 0.000
y -0.137 2.049 0.000
z 0.000 0.000 1.011


<r2> (average value of r2) Å2
<r2> 16.742
(<r2>)1/2 4.092