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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-2859.544092
Energy at 298.15K-2859.542200
HF Energy-2859.544092
Nuclear repulsion energy139.121142
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 BLYP/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 413 410 16.45      

Unscaled Zero Point Vibrational Energy (zpe) 206.6 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 205.0 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 BLYP/6-31G**
B
0.14337

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.733
Cl2 0.000 0.000 -1.466

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1985
Cl22.1985

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.040      
2 Cl -0.040      


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 0.737 0.737
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.579 0.000 0.000
y 0.000 -32.501 0.000
z 0.000 0.000 -28.150
Traceless
 xyz
x 0.747 0.000 0.000
y 0.000 -3.637 0.000
z 0.000 0.000 2.890
Polar
3z2-r25.779
x2-y22.922
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> 73.566
(<r2>)1/2 8.577