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

using model chemistry: B3LYP/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 B3LYP/3-21G
 hartrees
Energy at 0K-174.574182
Energy at 298.15K 
HF Energy-174.574182
Nuclear repulsion energy32.297432
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/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' 3353 3235 2.84 67.51 0.35 0.52
2 A' 1309 1263 56.48 8.76 0.70 0.82
3 A' 1032 996 1.26 7.14 0.31 0.47

Unscaled Zero Point Vibrational Energy (zpe) 2847.3 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 2747.4 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 B3LYP/3-21G
ABC
17.98084 0.83662 0.79942

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.056 0.738 0.000
H2 -0.945 0.856 0.000
F3 0.056 -0.751 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.00751.4894
H21.00751.8937
F31.48941.8937

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 96.746
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.258      
2 H 0.378      
3 F -0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.963 0.839 0.000 2.135
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.438 -1.714 0.000
y -1.714 -9.581 0.000
z 0.000 0.000 -10.501
Traceless
 xyz
x 1.603 -1.714 0.000
y -1.714 -0.111 0.000
z 0.000 0.000 -1.492
Polar
3z2-r2-2.984
x2-y21.143
xy-1.714
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.848 -0.221 0.000
y -0.221 1.589 0.000
z 0.000 0.000 0.130


<r2> (average value of r2) Å2
<r2> 17.056
(<r2>)1/2 4.130