III.D.1.a. 
All results from a given calculation for DF (Hydrofluoric acidd)
using model chemistry: B3LYP/631G(2df,p)
States and conformations
State  Conformation  minimum conformation  conformer description  state description 

1  1  yes  C*V  ^{1}Σ 
Energy calculated at B3LYP/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  100.433189 
Energy at 298.15K  
Nuclear repulsion energy  5.179807 
Vibrational Frequencies calculated at B3LYP/631G(2df,p)
Unscaled Zero Point Vibrational Energy (zpe) 1491.5 cm^{1}
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1439.3 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  2983  2879  32.18 
Unscaled Zero Point Vibrational Energy (zpe) 1491.5 cm^{1}
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1439.3 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 B3LYP/631G(2df,p)
See section I.F.4 to change rotational constant units
B 

10.95004 
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/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  0.828 
Atom  Atom Distances (Å)
F1  H2  

F1  0.9195  
H2  0.9195 
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/631G(2df,p) Charges (e)
Number  Element  Mulliken  CHELPG  AIM  ESP 

1  F  0.327  
2  H  0.327 
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  1.729  1.729  
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  0.458  0.000  0.000 
y  0.000  0.458  0.000 
z  0.000  0.000  0.774 
<r^{2}> (averge value of r^{2}) Å^{2}
<r^{2}>  3.724 

(<r^{2}>)^{1/2}  1.930 