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

using model chemistry: wB97X-D/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-3319.928459
Energy at 298.15K 
HF Energy-3319.928459
Nuclear repulsion energy333.572193
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 wB97X-D/6-31G(2df,p)
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 465 465 11.25 16.53 0.09 0.17
2 A1 172 172 0.77 5.31 0.60 0.75
3 B2 450 450 54.19 6.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 543.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 543.5 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 wB97X-D/6-31G(2df,p)
ABC
0.25102 0.08821 0.06527

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.671
Cl2 0.000 1.653 -0.671
Cl3 0.000 -1.653 -0.671

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.12912.1291
Cl22.12913.3061
Cl32.12913.3061

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 101.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.318      
2 Cl -0.159      
3 Cl -0.159      


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 0.956 0.956
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.306 0.000 0.000
y 0.000 -42.063 0.000
z 0.000 0.000 -40.606
Traceless
 xyz
x -2.972 0.000 0.000
y 0.000 0.393 0.000
z 0.000 0.000 2.579
Polar
3z2-r25.158
x2-y2-2.244
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.810 0.000 0.000
y 0.000 9.793 0.000
z 0.000 0.000 6.824


<r2> (average value of r2) Å2
<r2> 149.953
(<r2>)1/2 12.246