III.D.1.a. 
All results from a given calculation for HF (Hydrogen fluoride)
using model chemistry: HSEh1PBE/631G(2df,p)
States and conformations
State  Conformation  minimum conformation  conformer description  state description 

1  1  yes  C*V  ^{1}Σ 
Energy calculated at HSEh1PBE/631G(2df,p)
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
hartrees  

Energy at 0K  100.346911 
Energy at 298.15K  
HF Energy  100.346911 
Nuclear repulsion energy  5.201618 
Vibrational Frequencies calculated at HSEh1PBE/631G(2df,p)
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.
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/631G(2df,p)
See section I.F.4 to change rotational constant units
B 

21.01112 
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/631G(2df,p)
More geometry information
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  

F1  0.9156  
H2  0.9156 
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/631G(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



Polarizabilities
Components of the polarizability tensor.
Units are
Å^{3} (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 
<r^{2}> (averge value of r^{2}) Å^{2}
<r^{2}>  3.711 

(<r^{2}>)^{1/2}  1.926 