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All results from a given calculation for H2Se (Hydrogen selenide)

using model chemistry: HF/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-2398.901901
Energy at 298.15K 
HF Energy-2398.901901
Nuclear repulsion energy24.787552
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 HF/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at HF/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C2v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.355      
2 H 0.178      
3 H 0.178      


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 -0.801 0.801
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.301 0.000 0.000
y 0.000 -17.437 0.000
z 0.000 0.000 -18.715
Traceless
 xyz
x -4.226 0.000 0.000
y 0.000 3.071 0.000
z 0.000 0.000 1.154
Polar
3z2-r22.309
x2-y2-4.865
xy0.000
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> 16.356
(<r2>)1/2 4.044