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

using model chemistry: TPSSh/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/TZVP
 hartrees
Energy at 0K-175.605907
Energy at 298.15K 
HF Energy-175.605907
Nuclear repulsion energy33.371441
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 TPSSh/TZVP
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' 3691 3557 33.56 55.32 0.30 0.46
2 A' 1375 1325 50.27 5.89 0.69 0.82
3 A' 966 931 8.47 12.03 0.31 0.47

Unscaled Zero Point Vibrational Energy (zpe) 3016.1 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 2906.7 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 TPSSh/TZVP
ABC
19.35225 0.89279 0.85342

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 0.713 0.000
H2 -0.912 0.849 0.000
F3 0.054 -0.728 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97511.4403
H20.97511.8490
F31.44031.8490

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 98.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.147      
2 H 0.290      
3 F -0.143      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.857 0.964 0.000 2.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.100 -0.146 0.000
y -0.146 1.909 0.000
z 0.000 0.000 0.744


<r2> (average value of r2) Å2
<r2> 16.775
(<r2>)1/2 4.096