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

using model chemistry: B3LYP/Sadlej_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 B3LYP/Sadlej_pVTZ
 hartrees
Energy at 0K-175.598361
Energy at 298.15K 
HF Energy-175.598361
Nuclear repulsion energy33.553013
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/Sadlej_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' 3718 3613 45.63 57.61 0.18 0.30
2 A' 1403 1364 56.92 3.59 0.39 0.56
3 A' 987 959 9.01 11.96 0.23 0.37

Unscaled Zero Point Vibrational Energy (zpe) 3054.4 cm-1
Scaled (by 0.9717) Zero Point Vibrational Energy (zpe) 2968.0 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/Sadlej_pVTZ
ABC
19.34903 0.90474 0.86432

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Sadlej_pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 0.707 0.000
H2 -0.912 0.855 0.000
F3 0.054 -0.723 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97751.4298
H20.97751.8502
F31.42981.8502

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 98.719
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.344      
2 H -0.164      
3 F -0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.694 0.926 0.000 1.930
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.182 -1.663 0.000
y -1.663 -10.276 0.000
z 0.000 0.000 -11.435
Traceless
 xyz
x 1.673 -1.663 0.000
y -1.663 0.033 0.000
z 0.000 0.000 -1.706
Polar
3z2-r2-3.412
x2-y21.094
xy-1.663
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.592 -0.132 0.000
y -0.132 2.314 0.000
z 0.000 0.000 1.380


<r2> (average value of r2) Å2
<r2> 16.745
(<r2>)1/2 4.092