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

using model chemistry: M06-2X/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at M06-2X/CEP-121G
 hartrees
Energy at 0K-24.769882
Energy at 298.15K-24.769870
HF Energy-24.769882
Nuclear repulsion energy3.956485
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 M06-2X/CEP-121G
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 3986 3986 57.33      

Unscaled Zero Point Vibrational Energy (zpe) 1992.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1992.9 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 M06-2X/CEP-121G
B
20.09463

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.094
H2 0.000 0.000 -0.843

Atom - Atom Distances (Å)
  F1 H2
F10.9362
H20.9362

picture of Hydrogen fluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.458      
2 H 0.458      


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 -2.382 2.382
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.656 0.000 0.000
y 0.000 -5.656 0.000
z 0.000 0.000 -3.585
Traceless
 xyz
x -1.035 0.000 0.000
y 0.000 -1.035 0.000
z 0.000 0.000 2.070
Polar
3z2-r24.141
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 0.185 0.000 0.000
y 0.000 0.185 0.000
z 0.000 0.000 0.698


<r2> (average value of r2) Å2
<r2> 3.873
(<r2>)1/2 1.968