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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-175.511964
Energy at 298.15K 
HF Energy-175.341101
Nuclear repulsion energy33.628577
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 B2PLYP=FULLultrafine/cc-pVTZ
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' 3770 3602 43.33 44.04 0.29 0.45
2 A' 1408 1346 59.63 3.59 0.66 0.80
3 A' 975 932 5.07 9.66 0.28 0.44

Unscaled Zero Point Vibrational Energy (zpe) 3076.9 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 2939.6 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 B2PLYP=FULLultrafine/cc-pVTZ
ABC
19.65100 0.90661 0.86663

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.707 0.000
H2 -0.905 0.843 0.000
F3 0.053 -0.722 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96771.4292
H20.96771.8350
F31.42921.8350

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 98.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.116      
2 H 0.246      
3 F -0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.731 0.893 0.000 1.947
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.952 -1.620 0.000
y -1.620 -9.993 -0.001
z 0.000 -0.001 -11.150
Traceless
 xyz
x 1.619 -1.620 0.000
y -1.620 0.058 -0.001
z 0.000 -0.001 -1.678
Polar
3z2-r2-3.355
x2-y21.040
xy-1.620
xz0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.144 -0.146 -0.000
y -0.146 1.897 0.000
z -0.000 0.000 0.765


<r2> (average value of r2) Å2
<r2> 16.537
(<r2>)1/2 4.067