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

using model chemistry: HF/daug-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 HF/daug-cc-pVTZ
 hartrees
Energy at 0K-174.811822
Energy at 298.15K 
HF Energy-174.811822
Nuclear repulsion energy35.058056
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 HF/daug-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' 4096 3705 78.02 47.13 0.19 0.32
2 A' 1593 1441 54.84 2.16 0.43 0.60
3 A' 1183 1070 20.98 21.99 0.28 0.43

Unscaled Zero Point Vibrational Energy (zpe) 3435.5 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 3107.7 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 HF/daug-cc-pVTZ
ABC
20.98374 0.99052 0.94587

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.052 0.672 0.000
H2 -0.878 0.849 0.000
F3 0.052 -0.692 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.94621.3638
H20.94621.7992
F31.36381.7992

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 100.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.125      
2 H 0.447      
3 F -0.322      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.769 0.995 0.000 2.029
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.854 -1.722 0.000
y -1.722 -10.173 0.000
z 0.000 0.000 -11.028
Traceless
 xyz
x 1.746 -1.722 0.000
y -1.722 -0.232 0.000
z 0.000 0.000 -1.514
Polar
3z2-r2-3.029
x2-y21.319
xy-1.722
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.326 -0.131 0.000
y -0.131 2.143 0.000
z 0.000 0.000 1.144


<r2> (average value of r2) Å2
<r2> 15.714
(<r2>)1/2 3.964