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All results from a given calculation for HF (Hydrogen fluoride)

using model chemistry: HF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C*V 1Σ
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-100.002907
Energy at 298.15K 
HF Energy-100.002907
Nuclear repulsion energy5.228169
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 HF/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 Σ 4359 3916 141.48      

Unscaled Zero Point Vibrational Energy (zpe) 2179.3 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 1958.1 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 HF/6-31G*
B
21.22844

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.091
H2 0.000 0.000 -0.820

Atom - Atom Distances (Å)
  F1 H2
F10.9109
H20.9109

picture of Hydrogen fluoride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.517      
2 H 0.517      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.972 1.972
CHELPG 0.000 0.000 -1.995 1.995
AIM 0.000 0.000 0.409 0.409
ESP 0.000 0.000 -1.998 1.998


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.394 0.000 0.000
y 0.000 -5.394 0.000
z 0.000 0.000 -3.356
Traceless
 xyz
x -1.019 0.000 0.000
y 0.000 -1.019 0.000
z 0.000 0.000 2.039
Polar
3z2-r24.077
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.284 0.000 0.000
y 0.000 0.284 0.000
z 0.000 0.000 0.616


<r2> (average value of r2) Å2
<r2> 3.691
(<r2>)1/2 1.921