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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1Ag
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-200.765970
Energy at 298.15K 
HF Energy-200.765970
Nuclear repulsion energy 
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 B97D3/6-31G*
Rotational Constants (cm-1) from geometry optimized at B97D3/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.461      
2 F -0.464      
3 H 0.458      
4 F -0.454      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.126 0.185 0.000 0.223
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.412 1.224 0.000
y 1.224 -14.800 0.000
z 0.000 0.000 -10.806
Traceless
 xyz
x 4.390 1.224 0.000
y 1.224 -5.191 0.000
z 0.000 0.000 0.800
Polar
3z2-r21.601
x2-y26.387
xy1.224
xz0.000
yz0.000


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> 37.654
(<r2>)1/2 6.136