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All results from a given calculation for H2F2 (Hydrogen fluoride dimer)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.202985
Nuclear repulsion energy49.755932
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 PM6
Rotational Constants (cm-1) from geometry optimized at PM6
See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.212 1.016 0.000
F2 0.039 -1.876 0.000
H3 -0.920 -1.792 0.000
F4 0.039 1.962 0.000

Atom - Atom Distances (Å)
  H1 F2 H3 F4
H12.89683.02680.9622
F22.89680.96313.8383
H33.02680.96313.8745
F40.96223.83833.8745

picture of Hydrogen fluoride dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 F2 H3 88.383 H1 F4 H3 24.668
F2 H1 F4 166.253 F2 H3 F4 80.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PM6 Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.273      
2 F -0.273      
3 H 0.273      
4 F -0.273      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000