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

using model chemistry: SVWN/6-311G*

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 SVWN/6-311G*
 hartrees
Energy at 0K-2857.873121
Energy at 298.15K-2857.871253
HF Energy-2857.873121
Nuclear repulsion energy143.143537
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 SVWN/6-311G*
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 439 435 18.82      

Unscaled Zero Point Vibrational Energy (zpe) 219.6 cm-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 217.4 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 SVWN/6-311G*
B
0.15179

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.712
Cl2 0.000 0.000 -1.425

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1368
Cl22.1368

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.036      
2 Cl -0.036      


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 0.547 0.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.051 0.000 0.000
y 0.000 -33.098 0.000
z 0.000 0.000 -28.438
Traceless
 xyz
x 0.717 0.000 0.000
y 0.000 -3.854 0.000
z 0.000 0.000 3.137
Polar
3z2-r26.274
x2-y23.047
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> 70.813
(<r2>)1/2 8.415