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

using model chemistry: PBE1PBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/6-311G*
 hartrees
Energy at 0K-3321.347280
Energy at 298.15K 
HF Energy-3321.347280
Nuclear repulsion energy327.496651
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 PBE1PBE/6-311G*
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 426 408 12.23 19.86 0.15 0.25
2 A1 162 156 0.95 7.75 0.64 0.78
3 B2 405 388 63.17 10.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 496.5 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 475.9 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 PBE1PBE/6-311G*
ABC
0.23966 0.08545 0.06299

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.687
Cl2 0.000 1.680 -0.687
Cl3 0.000 -1.680 -0.687

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.16952.1695
Cl22.16953.3590
Cl32.16953.3590

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 101.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.207      
2 Cl -0.103      
3 Cl -0.103      


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 1.310 1.310
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.475 0.000 0.000
y 0.000 -43.641 0.000
z 0.000 0.000 -41.377
Traceless
 xyz
x -2.966 0.000 0.000
y 0.000 -0.215 0.000
z 0.000 0.000 3.181
Polar
3z2-r26.362
x2-y2-1.834
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.397 0.000 0.000
y 0.000 9.434 0.000
z 0.000 0.000 6.058


<r2> (average value of r2) Å2
<r2> 155.136
(<r2>)1/2 12.455