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

using model chemistry: M06-2X/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/TZVP
 hartrees
Energy at 0K-175.537713
Energy at 298.15K 
HF Energy-175.537713
Nuclear repulsion energy34.125780
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 M06-2X/TZVP
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' 3802 3597 59.14 50.00 0.30 0.46
2 A' 1437 1360 52.14 5.25 0.71 0.83
3 A' 1077 1019 10.67 13.99 0.31 0.47

Unscaled Zero Point Vibrational Energy (zpe) 3157.5 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 2987.6 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 M06-2X/TZVP
ABC
19.74483 0.93851 0.89592

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.693 0.000
H2 -0.904 0.849 0.000
F3 0.053 -0.710 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96971.4030
H20.96971.8295
F31.40301.8295

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 99.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.164      
2 H 0.305      
3 F -0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.899 0.946 0.000 2.122
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.001 -1.754 0.000
y -1.754 -10.315 0.000
z 0.000 0.000 -11.234
Traceless
 xyz
x 1.774 -1.754 0.000
y -1.754 -0.198 0.000
z 0.000 0.000 -1.576
Polar
3z2-r2-3.152
x2-y21.314
xy-1.754
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.064 -0.146 0.000
y -0.146 1.828 0.000
z 0.000 0.000 0.734


<r2> (average value of r2) Å2
<r2> 16.325
(<r2>)1/2 4.040