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

using model chemistry: B3PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-175.517508
Energy at 298.15K 
HF Energy-175.517508
Nuclear repulsion energy33.784832
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 B3PW91/6-311G**
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' 3775 3635 41.53 44.13 0.34 0.51
2 A' 1415 1363 52.03 5.74 0.73 0.84
3 A' 979 943 6.53 10.63 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 3084.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2970.3 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 B3PW91/6-311G**
ABC
19.67703 0.91665 0.87585

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.702 0.000
H2 -0.905 0.846 0.000
F3 0.053 -0.718 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96861.4207
H20.96861.8342
F31.42071.8342

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 98.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.125      
2 H 0.284      
3 F -0.159      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.843 0.934 0.000 2.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.840 -1.675 0.000
y -1.675 -10.019 0.000
z 0.000 0.000 -10.998
Traceless
 xyz
x 1.668 -1.675 0.000
y -1.675 -0.100 0.000
z 0.000 0.000 -1.569
Polar
3z2-r2-3.138
x2-y21.179
xy-1.675
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.958 -0.158 0.000
y -0.158 1.702 0.000
z 0.000 0.000 0.543


<r2> (average value of r2) Å2
<r2> 16.389
(<r2>)1/2 4.048