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

using model chemistry: BLYP/aug-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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-175.557492
Energy at 298.15K 
HF Energy-175.557492
Nuclear repulsion energy32.765604
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 BLYP/aug-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' 3553 3546 30.56 62.21 0.19 0.32
2 A' 1335 1332 54.68 4.25 0.45 0.62
3 A' 895 893 7.64 10.52 0.23 0.38

Unscaled Zero Point Vibrational Energy (zpe) 2891.3 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 2885.8 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 BLYP/aug-cc-pVDZ
ABC
18.84969 0.85884 0.82141

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 0.727 0.000
H2 -0.924 0.859 0.000
F3 0.054 -0.742 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.98671.4690
H20.98671.8758
F31.46901.8758

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 97.676
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.034      
2 H 0.181      
3 F -0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.655 0.924 0.000 1.895
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.414 -1.602 0.000
y -1.602 -10.335 0.000
z 0.000 0.000 -11.693
Traceless
 xyz
x 1.600 -1.602 0.000
y -1.602 0.218 0.000
z 0.000 0.000 -1.818
Polar
3z2-r2-3.637
x2-y20.921
xy-1.602
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.584 -0.145 0.000
y -0.145 2.330 0.000
z 0.000 0.000 1.350


<r2> (average value of r2) Å2
<r2> 17.370
(<r2>)1/2 4.168