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All results from a given calculation for SeCl (Selenium monochloride)

using model chemistry: HF/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-2856.803762
Energy at 298.15K-2856.801731
HF Energy-2856.803762
Nuclear repulsion energy131.853257
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
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 286 259 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 143.2 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 129.3 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 HF/6-31G
B
0.12879

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.773
Cl2 0.000 0.000 -1.546

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.3197
Cl22.3197

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.265      
2 Cl -0.265      


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 2.334 2.334
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.273 0.000 0.000
y 0.000 -30.052 0.000
z 0.000 0.000 -31.847
Traceless
 xyz
x -2.324 0.000 0.000
y 0.000 2.509 0.000
z 0.000 0.000 -0.185
Polar
3z2-r2-0.370
x2-y2-3.221
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.064 0.000 0.000
y 0.000 1.620 0.000
z 0.000 0.000 8.947


<r2> (average value of r2) Å2
<r2> 80.801
(<r2>)1/2 8.989