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

using model chemistry: PBE1PBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-175.366191
Energy at 298.15K 
HF Energy-175.366191
Nuclear repulsion energy33.878216
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 PBE1PBE/cc-pVDZ
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' 3752 3608 45.90 46.78 0.33 0.49
2 A' 1416 1361 51.92 4.45 0.71 0.83
3 A' 1006 967 5.72 9.70 0.31 0.48

Unscaled Zero Point Vibrational Energy (zpe) 3087.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 2968.1 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 PBE1PBE/cc-pVDZ
ABC
19.45717 0.92428 0.88236

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 0.700 0.000
H2 -0.910 0.841 0.000
F3 0.054 -0.715 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97351.4150
H20.97351.8299
F31.41501.8299

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 98.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.050      
2 H 0.198      
3 F -0.148      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.770 0.899 0.000 1.985
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.696 -1.599 0.000
y -1.599 -9.850 0.000
z 0.000 0.000 -10.812
Traceless
 xyz
x 1.635 -1.599 0.000
y -1.599 -0.096 0.000
z 0.000 0.000 -1.539
Polar
3z2-r2-3.078
x2-y21.154
xy-1.599
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.891 -0.160 0.000
y -0.160 1.640 0.000
z 0.000 0.000 0.451


<r2> (average value of r2) Å2
<r2> 16.217
(<r2>)1/2 4.027