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

using model chemistry: BLYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-174.555596
Energy at 298.15K 
HF Energy-174.555596
Nuclear repulsion energy31.735751
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 BLYP/3-21G*
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' 3184 3163 2.80 65.49 0.36 0.53
2 A' 1233 1225 52.90 10.05 0.67 0.81
3 A' 961 955 0.64 5.53 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2688.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 2671.4 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 BLYP/3-21G*
ABC
17.36657 0.80725 0.77139

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.057 0.753 0.000
H2 -0.961 0.858 0.000
F3 0.057 -0.765 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.02271.5174
H21.02271.9148
F31.51741.9148

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 95.884
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.246      
2 H 0.354      
3 F -0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.864 0.782 0.000 2.022
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.475 -1.628 0.000
y -1.628 -9.504 0.000
z 0.000 0.000 -10.514
Traceless
 xyz
x 1.534 -1.628 0.000
y -1.628 -0.010 0.000
z 0.000 0.000 -1.525
Polar
3z2-r2-3.050
x2-y21.029
xy-1.628
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.906 -0.221 0.000
y -0.221 1.584 0.000
z 0.000 0.000 0.128


<r2> (average value of r2) Å2
<r2> 17.440
(<r2>)1/2 4.176