National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HSEh1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-100.346911
Energy at 298.15K 
HF Energy-100.346911
Nuclear repulsion energy5.201618
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/6-31G(2df,p)
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Σ 4179 4003 71.70

Unscaled Zero Point Vibrational Energy (zpe) 2089.7 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 2001.3 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/6-31G(2df,p)
B
21.01112

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

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 -0.824

Atom - Atom Distances (Å)

  F1 H2
F10.9156
H20.9156

picture of Hydrogen fluoride
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 F -0.338      
2 H 0.338      

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 -1.741 1.741
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -5.366 0.000 0.000
y 0.000 -5.366 0.000
z 0.000 0.000 -3.471
Traceless
 xyz
x -0.947 0.000 0.000
y 0.000 -0.947 0.000
z 0.000 0.000 1.895
Polar
3z2-r23.790
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 0.464 0.000 0.000
y 0.000 0.464 0.000
z 0.000 0.000 0.761

<r2> (averge value of r2) Å2

<r2> 3.711
(<r2>)1/2 1.926