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

using model chemistry: B97D3/STO-3G

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/STO-3G
 hartrees
Energy at 0K-173.022306
Energy at 298.15K 
HF Energy-173.022306
Nuclear repulsion energy33.052434
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/STO-3G
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' 3375 3375 61.36 36.28 0.31 0.47
2 A' 1411 1411 13.80 9.41 0.66 0.79
3 A' 1220 1220 0.97 3.16 0.35 0.52

Unscaled Zero Point Vibrational Energy (zpe) 3002.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3002.6 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/STO-3G
ABC
16.59111 0.89668 0.85070

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.058 0.708 0.000
H2 -0.987 0.874 0.000
F3 0.058 -0.727 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.05771.4346
H21.05771.9115
F31.43461.9115

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 99.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.130      
2 H 0.169      
3 F -0.039      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.245 0.266 0.000 1.273
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.913 -1.082 0.000
y -1.082 -8.789 0.000
z 0.000 0.000 -9.326
Traceless
 xyz
x 1.144 -1.082 0.000
y -1.082 -0.169 0.000
z 0.000 0.000 -0.975
Polar
3z2-r2-1.950
x2-y20.875
xy-1.082
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.667 -0.257 0.000
y -0.257 1.003 0.000
z 0.000 0.000 0.022


<r2> (average value of r2) Å2
<r2> 15.975
(<r2>)1/2 3.997