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

using model chemistry: B3LYP/6-31G(2df,p)

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 B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-2859.708804
Energy at 298.15K-2859.706952
HF Energy-2859.708804
Nuclear repulsion energy143.831901
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 B3LYP/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 Σ 457 441 19.42      

Unscaled Zero Point Vibrational Energy (zpe) 228.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 220.6 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 B3LYP/6-31G(2df,p)
B
0.15325

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.709
Cl2 0.000 0.000 -1.418

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1265
Cl22.1265

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.147      
2 Cl -0.147      


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 0.612 0.612
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.445 0.000 0.000
y 0.000 -32.189 0.000
z 0.000 0.000 -28.158
Traceless
 xyz
x 0.729 0.000 0.000
y 0.000 -3.388 0.000
z 0.000 0.000 2.659
Polar
3z2-r25.319
x2-y22.744
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.810 0.000 0.000
y 0.000 4.025 0.000
z 0.000 0.000 7.588


<r2> (average value of r2) Å2
<r2> 69.946
(<r2>)1/2 8.363