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

using model chemistry: B1B95/aug-cc-pVTZ

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 B1B95/aug-cc-pVTZ
 hartrees
Energy at 0K-2862.186519
Energy at 298.15K-2862.184664
HF Energy-2862.186519
Nuclear repulsion energy144.119389
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 B1B95/aug-cc-pVTZ
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 452 433 21.88      

Unscaled Zero Point Vibrational Energy (zpe) 225.8 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 216.4 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 B1B95/aug-cc-pVTZ
B
0.15386

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.707
Cl2 0.000 0.000 -1.415

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1223
Cl22.1223

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.149      
2 Cl -0.149      


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 0.628 0.628
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.643 0.000 0.000
y 0.000 -32.455 0.000
z 0.000 0.000 -28.423
Traceless
 xyz
x 0.796 0.000 0.000
y 0.000 -3.422 0.000
z 0.000 0.000 2.626
Polar
3z2-r25.253
x2-y22.812
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.836 0.000 0.000
y 0.000 5.331 0.000
z 0.000 0.000 8.420


<r2> (average value of r2) Å2
<r2> 69.893
(<r2>)1/2 8.360