return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/cc-pVDZ

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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-99.979954
Energy at 298.15K-99.979943
HF Energy-99.979954
Nuclear repulsion energy5.099435
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 LSDA/cc-pVDZ
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 3958 3915 95.98      

Unscaled Zero Point Vibrational Energy (zpe) 1979.1 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 1957.4 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 LSDA/cc-pVDZ
B
20.19372

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.093
H2 0.000 0.000 -0.841

Atom - Atom Distances (Å)
  F1 H2
F10.9339
H20.9339

picture of Hydrogen fluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.226      
2 H 0.226      


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 -1.847 1.847
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.403 0.000 0.000
y 0.000 -5.403 0.000
z 0.000 0.000 -3.448
Traceless
 xyz
x -0.977 0.000 0.000
y 0.000 -0.977 0.000
z 0.000 0.000 1.954
Polar
3z2-r23.908
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 0.242 0.000 0.000
y 0.000 0.242 0.000
z 0.000 0.000 0.653


<r2> (average value of r2) Å2
<r2> 3.753
(<r2>)1/2 1.937