return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-172.894602
Energy at 298.15K 
HF Energy-172.894602
Nuclear repulsion energy33.117841
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 PBEPBE/STO-3G
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' 3385 3093 63.53 36.06 0.31 0.47
2 A' 1405 1284 13.11 9.60 0.65 0.79
3 A' 1240 1133 0.77 2.91 0.36 0.52

Unscaled Zero Point Vibrational Energy (zpe) 3015.3 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 2754.8 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 PBEPBE/STO-3G
ABC
16.57027 0.90104 0.85457

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.058 0.706 0.000
H2 -0.987 0.874 0.000
F3 0.058 -0.725 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.05871.4310
H21.05871.9102
F31.43101.9102

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 99.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.133      
2 H 0.165      
3 F -0.033      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.237 0.224 0.000 1.257
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.926 -1.077 0.000
y -1.077 -8.807 0.000
z 0.000 0.000 -9.327
Traceless
 xyz
x 1.141 -1.077 0.000
y -1.077 -0.180 0.000
z 0.000 0.000 -0.961
Polar
3z2-r2-1.922
x2-y20.880
xy-1.077
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.662 -0.255 0.000
y -0.255 0.985 0.000
z 0.000 0.000 0.022


<r2> (average value of r2) Å2
<r2> 15.939
(<r2>)1/2 3.992