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

using model chemistry: HF/3-21G

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 HF/3-21G
 hartrees
Energy at 0K-2845.772567
Energy at 298.15K-2845.770583
HF Energy-2845.772567
Nuclear repulsion energy131.115761
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 HF/3-21G
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 325 294 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 162.3 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 147.0 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 HF/3-21G
B
0.12735

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.778
Cl2 0.000 0.000 -1.555

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.3328
Cl22.3328

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.300      
2 Cl -0.300      


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 2.644 2.644
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.034 0.000 0.000
y 0.000 -33.212 0.000
z 0.000 0.000 -31.860
Traceless
 xyz
x 2.503 0.000 0.000
y 0.000 -2.265 0.000
z 0.000 0.000 -0.237
Polar
3z2-r2-0.475
x2-y23.179
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.508 0.000 0.000
y 0.000 0.930 0.000
z 0.000 0.000 8.676


<r2> (average value of r2) Å2
<r2> 81.475
(<r2>)1/2 9.026