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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-3322.001527
Energy at 298.15K 
HF Energy-3322.001527
Nuclear repulsion energy322.649716
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 B3LYP/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 401 387 10.86 22.03 0.15 0.26
2 A1 153 148 0.84 8.64 0.63 0.77
3 B2 378 366 61.44 11.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 466.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 450.4 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 B3LYP/6-311G*
ABC
0.23533 0.08244 0.06105

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.693
Cl2 0.000 1.710 -0.693
Cl3 0.000 -1.710 -0.693

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.20102.2010
Cl22.20103.4198
Cl32.20103.4198

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 101.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.232      
2 Cl -0.116      
3 Cl -0.116      


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 1.431 1.431
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.744 0.000 0.000
y 0.000 -44.153 0.000
z 0.000 0.000 -41.557
Traceless
 xyz
x -2.889 0.000 0.000
y 0.000 -0.503 0.000
z 0.000 0.000 3.392
Polar
3z2-r26.783
x2-y2-1.591
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.406 0.000 0.000
y 0.000 9.910 0.000
z 0.000 0.000 6.189


<r2> (average value of r2) Å2
<r2> 159.429
(<r2>)1/2 12.627