return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-175.578725
Energy at 298.15K 
HF Energy-175.578725
Nuclear repulsion energy33.530754
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 B3LYP/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' 3700 3575 20.44 52.08 0.37 0.54
2 A' 1432 1384 52.59 6.76 0.72 0.84
3 A' 959 926 6.81 11.06 0.32 0.48

Unscaled Zero Point Vibrational Energy (zpe) 3045.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2942.5 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 B3LYP/6-311G*
ABC
19.58916 0.90140 0.86175

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.708 0.000
H2 -0.907 0.856 0.000
F3 0.053 -0.724 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97151.4325
H20.97151.8490
F31.43251.8490

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 98.741
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.273      
2 H 0.424      
3 F -0.151      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.943 0.955 0.000 2.165
CHELPG        
AIM        
ESP -1.991 0.940 0.000 2.201


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.871 -1.773 0.000
y -1.773 -10.051 0.000
z 0.000 0.000 -11.083
Traceless
 xyz
x 1.696 -1.773 0.000
y -1.773 -0.074 0.000
z 0.000 0.000 -1.622
Polar
3z2-r2-3.243
x2-y21.180
xy-1.773
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.941 -0.170 0.000
y -0.170 1.719 0.000
z 0.000 0.000 0.482


<r2> (average value of r2) Å2
<r2> 16.584
(<r2>)1/2 4.072