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

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-174.529023
Energy at 298.15K 
HF Energy-174.529023
Nuclear repulsion energy32.567617
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 B1B95/3-21G*
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' 3428 3273 6.04 66.69 0.35 0.52
2 A' 1329 1269 59.42 8.17 0.70 0.83
3 A' 1063 1015 1.27 7.60 0.31 0.47

Unscaled Zero Point Vibrational Energy (zpe) 2909.7 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 2778.4 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 B1B95/3-21G*
ABC
18.23477 0.85119 0.81322

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 0.731 0.000
H2 -0.938 0.852 0.000
F3 0.055 -0.745 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.00101.4764
H21.00101.8811
F31.47641.8811

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 96.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.268      
2 H 0.392      
3 F -0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.016 0.860 0.000 2.192
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.405 -1.753 0.000
y -1.753 -9.604 0.000
z 0.000 0.000 -10.498
Traceless
 xyz
x 1.646 -1.753 0.000
y -1.753 -0.153 0.000
z 0.000 0.000 -1.494
Polar
3z2-r2-2.987
x2-y21.200
xy-1.753
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.818 -0.214 0.000
y -0.214 1.575 0.000
z 0.000 0.000 0.131


<r2> (average value of r2) Å2
<r2> 16.869
(<r2>)1/2 4.107