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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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 HSEh1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-100.395555
Energy at 298.15K-100.395543
HF Energy-100.395555
Nuclear repulsion energy5.187167
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 HSEh1PBE/6-311+G(3df,2p)
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 4152 4152 115.19      

Unscaled Zero Point Vibrational Energy (zpe) 2075.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2075.9 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 HSEh1PBE/6-311+G(3df,2p)
B
20.89453

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.092
H2 0.000 0.000 -0.826

Atom - Atom Distances (Å)
  F1 H2
F10.9182
H20.9182

picture of Hydrogen fluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.510      
2 H 0.510      


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 -1.843 1.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.844 0.000 0.000
y 0.000 -5.844 0.000
z 0.000 0.000 -3.694
Traceless
 xyz
x -1.075 0.000 0.000
y 0.000 -1.075 0.000
z 0.000 0.000 2.150
Polar
3z2-r24.300
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 0.621 0.000 0.000
y 0.000 0.621 0.000
z 0.000 0.000 0.849


<r2> (average value of r2) Å2
<r2> 3.961
(<r2>)1/2 1.990