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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**
 hartrees
Energy at 0K-2859.049182
Energy at 298.15K-2859.047325
HF Energy-2859.049182
Nuclear repulsion energy142.697533
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 PBE1PBE/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 453 432 24.54      

Unscaled Zero Point Vibrational Energy (zpe) 226.4 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 215.7 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 PBE1PBE/6-31G**
B
0.15084

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.714
Cl2 0.000 0.000 -1.429

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1434
Cl22.1434

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.043      
2 Cl -0.043      


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 0.817 0.817
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.469 0.000 0.000
y 0.000 -29.479 0.000
z 0.000 0.000 -28.379
Traceless
 xyz
x -3.540 0.000 0.000
y 0.000 0.945 0.000
z 0.000 0.000 2.595
Polar
3z2-r25.190
x2-y2-2.990
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.874 0.000 0.000
y 0.000 2.702 0.000
z 0.000 0.000 6.924


<r2> (average value of r2) Å2
<r2> 70.875
(<r2>)1/2 8.419