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)
 hartrees 
Energy at 0K  100.433189 
Energy at 298.15K  
Nuclear repulsion energy  5.179807 
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 B3LYP/631G(2df,p)
Geometric Data calculated at B3LYP/631G(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 
0.828 
Atom  Atom Distances (Å)
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
Primitive 
 x  y  z 
x 
5.366 
0.000 
0.000 
y 
0.000 
5.366 
0.000 
z 
0.000 
0.000 
3.502 

Traceless 
 x  y  z 
x 
0.932 
0.000 
0.000 
y 
0.000 
0.932 
0.000 
z 
0.000 
0.000 
1.864 

Polar 
3z^{2}r^{2}  3.727 
x^{2}y^{2}  0.000 
xy  0.000 
xz  0.000 
yz  0.000 

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 