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

using model chemistry: B1B95/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 B1B95/CEP-121G
 hartrees
Energy at 0K-24.751413
Energy at 298.15K-24.751401
HF Energy-24.751413
Nuclear repulsion energy3.949369
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 B1B95/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 3939 3939 39.45      

Unscaled Zero Point Vibrational Energy (zpe) 1969.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1969.5 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 B1B95/CEP-121G
B
20.02242

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/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 -0.844

Atom - Atom Distances (Å)
  F1 H2
F10.9379
H20.9379

picture of Hydrogen fluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.441      
2 H 0.441      


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 -2.302 2.302
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.642 0.000 0.000
y 0.000 -5.642 0.000
z 0.000 0.000 -3.605
Traceless
 xyz
x -1.018 0.000 0.000
y 0.000 -1.018 0.000
z 0.000 0.000 2.037
Polar
3z2-r24.074
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 0.191 0.000 0.000
y 0.000 0.191 0.000
z 0.000 0.000 0.708


<r2> (average value of r2) Å2
<r2> 3.874
(<r2>)1/2 1.968