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All results from a given calculation for SeCl2 (Selenium Dichloride)

using model chemistry: B3PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G
 hartrees
Energy at 0K-3319.378945
Energy at 298.15K 
HF Energy-3319.378945
Nuclear repulsion energy308.205987
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 B3PW91/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 368 353 5.82      
2 A1 144 138 1.45      
3 B2 352 337 33.29      

Unscaled Zero Point Vibrational Energy (zpe) 431.9 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 413.6 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 B3PW91/6-31G
ABC
0.20483 0.07715 0.05604

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.743
Cl2 0.000 1.768 -0.743
Cl3 0.000 -1.768 -0.743

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.30892.3089
Cl22.30893.5352
Cl32.30893.5352

picture of Selenium Dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Se1 Cl3 99.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.318      
2 Cl -0.159      
3 Cl -0.159      


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 1.925 1.925
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.468 0.000 0.000
y 0.000 -45.845 0.000
z 0.000 0.000 -42.027
Traceless
 xyz
x -1.532 0.000 0.000
y 0.000 -2.097 0.000
z 0.000 0.000 3.629
Polar
3z2-r27.258
x2-y20.376
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.597 0.000 0.000
y 0.000 10.380 0.000
z 0.000 0.000 6.026


<r2> (average value of r2) Å2
<r2> 171.501
(<r2>)1/2 13.096