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All results from a given calculation for Se2 (Selenium diatomic)

using model chemistry: ROMP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at ROMP2/6-31G(2df,p)
 hartrees
Energy at 0K-4795.780549
Energy at 298.15K 
HF Energy-4795.500954
Nuclear repulsion energy284.978003
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 ROMP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 417 417 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 208.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 208.2 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 ROMP2/6-31G(2df,p)
B
0.09156

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G(2df,p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 1.073
Se2 0.000 0.000 -1.073

Atom - Atom Distances (Å)
  Se1 Se2
Se12.1465
Se22.1465

picture of Selenium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.000      
2 Se 0.000      


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> 100.721
(<r2>)1/2 10.036