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

using model chemistry: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-173.014310
Energy at 298.15K 
HF Energy-173.014310
Nuclear repulsion energy32.832032
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/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' 3316 3068 72.27 36.80 0.31 0.47
2 A' 1381 1277 12.03 9.80 0.65 0.79
3 A' 1215 1124 0.74 3.07 0.35 0.52

Unscaled Zero Point Vibrational Energy (zpe) 2956.0 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 2734.9 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/STO-3G
ABC
16.36053 0.88482 0.83942

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.058 0.713 0.000
H2 -0.993 0.879 0.000
F3 0.058 -0.731 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.06491.4443
H21.06491.9237
F31.44431.9237

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 98.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.127      
2 H 0.158      
3 F -0.031      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.204 0.215 0.000 1.223
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.947 -1.056 0.000
y -1.056 -8.783 0.000
z 0.000 0.000 -9.334
Traceless
 xyz
x 1.111 -1.056 0.000
y -1.056 -0.142 0.000
z 0.000 0.000 -0.969
Polar
3z2-r2-1.938
x2-y20.836
xy-1.056
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.682 -0.266 0.000
y -0.266 1.020 0.000
z 0.000 0.000 0.022


<r2> (average value of r2) Å2
<r2> 16.124
(<r2>)1/2 4.015