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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-3321.214958
Energy at 298.15K 
HF Energy-3321.214958
Nuclear repulsion energy323.134521
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 PBEPBEultrafine/aug-cc-pVDZ
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 403 400 6.81 23.21 0.09 0.16
2 A1 146 145 0.48 5.99 0.57 0.73
3 B2 379 377 55.26 5.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 463.6 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 460.8 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 PBEPBEultrafine/aug-cc-pVDZ
ABC
0.23895 0.08217 0.06114

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.688
Cl2 0.000 1.713 -0.688
Cl3 0.000 -1.713 -0.688

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.19662.1966
Cl22.19663.4255
Cl32.19663.4255

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 102.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.511      
2 Cl -0.256      
3 Cl -0.256      


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 1.025 1.025
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.403 0.000 0.000
y 0.000 -42.598 0.000
z 0.000 0.000 -40.876
Traceless
 xyz
x -3.667 0.000 0.000
y 0.000 0.541 0.000
z 0.000 0.000 3.125
Polar
3z2-r26.250
x2-y2-2.805
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.395 0.000 0.000
y 0.000 11.791 0.000
z 0.000 0.000 8.093


<r2> (average value of r2) Å2
<r2> 158.727
(<r2>)1/2 12.599