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

using model chemistry: TPSSh/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/3-21G*
 hartrees
Energy at 0K-3306.540677
Energy at 298.15K 
HF Energy-3306.540677
Nuclear repulsion energy327.044575
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 TPSSh/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 A1 426 412 10.96 19.03 0.14 0.25
2 A1 159 154 1.08 7.56 0.63 0.77
3 B2 405 391 58.51 8.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 495.4 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 478.4 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 TPSSh/3-21G*
ABC
0.23935 0.08515 0.06281

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.687
Cl2 0.000 1.682 -0.687
Cl3 0.000 -1.682 -0.687

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.17242.1724
Cl22.17243.3650
Cl32.17243.3650

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 101.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.179      
2 Cl -0.090      
3 Cl -0.090      


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 1.304 1.304
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.098 0.000 0.000
y 0.000 9.068 0.000
z 0.000 0.000 5.648


<r2> (average value of r2) Å2
<r2> 155.139
(<r2>)1/2 12.455