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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-3306.073291
Energy at 298.15K 
HF Energy-3306.073291
Nuclear repulsion energy304.737880
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 366 355 5.60 25.80 0.16 0.28
2 A1 117 113 1.52 11.88 0.68 0.81
3 B2 355 344 32.86 11.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 418.8 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 405.7 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
0.21035 0.07346 0.05445

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 0.733
Cl2 0.000 1.811 -0.733
Cl3 0.000 -1.811 -0.733

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.33022.3302
Cl22.33023.6227
Cl32.33023.6227

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 102.036
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 0.373      
2 Cl -0.187      
3 Cl -0.187      


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 2.082 2.082
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 1.363 0.000 0.000
y 0.000 10.651 0.000
z 0.000 0.000 5.686


<r2> (average value of r2) Å2
<r2> 176.000
(<r2>)1/2 13.267