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

using model chemistry: HF/6-31G

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/6-31G
 hartrees
Energy at 0K-174.684918
Energy at 298.15K 
HF Energy-174.684918
Nuclear repulsion energy33.425456
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/6-31G
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' 3922 3541 66.35 63.91 0.34 0.51
2 A' 1493 1348 49.85 5.93 0.73 0.85
3 A' 1051 949 12.11 26.04 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 3232.9 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 2919.0 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 HF/6-31G
ABC
20.24540 0.89064 0.85311

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.711 0.000
H2 -0.893 0.879 0.000
F3 0.053 -0.729 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96021.4398
H20.96021.8652
F31.43981.8652

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 100.084
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.244      
2 H 0.454      
3 F -0.210      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.276 1.248 0.000 2.595
CHELPG -2.289 1.235 0.000 2.601
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.817 -2.041 0.000
y -2.041 -10.234 0.000
z 0.000 0.000 -10.940
Traceless
 xyz
x 1.770 -2.041 0.000
y -2.041 -0.356 0.000
z 0.000 0.000 -1.414
Polar
3z2-r2-2.829
x2-y21.418
xy-2.041
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.749 -0.212 0.000
y -0.212 2.044 0.000
z 0.000 0.000 0.227


<r2> (average value of r2) Å2
<r2> 16.685
(<r2>)1/2 4.085