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

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-174.709735
Energy at 298.15K 
HF Energy-174.709735
Nuclear repulsion energy33.836533
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 LSDA/6-31G**
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' 3640 3572 25.82      
2 A' 1354 1329 63.25      
3 A' 1024 1005 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 3009.4 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 2953.1 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 LSDA/6-31G**
ABC
19.03519 0.92491 0.88205

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 0.700 0.000
H2 -0.920 0.837 0.000
F3 0.054 -0.715 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.98331.4147
H20.98331.8321
F31.41471.8321

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 98.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.217      
2 H 0.366      
3 F -0.149      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.819 0.751 0.000 1.968
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.701 -1.674 0.000
y -1.674 -9.749 0.000
z 0.000 0.000 -10.892
Traceless
 xyz
x 1.620 -1.674 0.000
y -1.674 0.047 0.000
z 0.000 0.000 -1.667
Polar
3z2-r2-3.333
x2-y21.048
xy-1.674
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.069 -0.161 0.000
y -0.161 1.595 0.000
z 0.000 0.000 0.586


<r2> (average value of r2) Å2
<r2> 16.223
(<r2>)1/2 4.028