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

using model chemistry: B1B95/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 B1B95/Sadlej_pVTZ
 hartrees
Energy at 0K-175.547541
Energy at 298.15K 
HF Energy-175.547541
Nuclear repulsion energy33.974383
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 B1B95/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' 3782 3782 48.57 55.26 0.18 0.30
2 A' 1429 1429 57.17 3.37 0.40 0.57
3 A' 1028 1028 8.98 11.87 0.23 0.37

Unscaled Zero Point Vibrational Energy (zpe) 3120.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3120.0 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 B1B95/Sadlej_pVTZ
ABC
19.61046 0.92970 0.88762

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/Sadlej_pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.696 0.000
H2 -0.907 0.849 0.000
F3 0.053 -0.713 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97211.4099
H20.97211.8341
F31.40991.8341

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 99.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.312      
2 H -0.134      
3 F -0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.689 0.902 0.000 1.915
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.072 -1.656 0.000
y -1.656 -10.168 0.000
z 0.000 0.000 -11.317
Traceless
 xyz
x 1.671 -1.656 0.000
y -1.656 0.026 0.000
z 0.000 0.000 -1.697
Polar
3z2-r2-3.395
x2-y21.097
xy-1.656
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.542 -0.128 0.000
y -0.128 2.226 0.000
z 0.000 0.000 1.338


<r2> (average value of r2) Å2
<r2> 16.416
(<r2>)1/2 4.052