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

using model chemistry: wB97X-D/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-3322.102516
Energy at 298.15K 
HF Energy-3322.102516
Nuclear repulsion energy330.028624
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/daug-cc-pVTZ
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 442 442 10.47 21.62 0.08 0.14
2 A1 164 164 0.72 4.67 0.59 0.74
3 B2 422 422 54.21 6.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 513.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 513.5 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/daug-cc-pVTZ
ABC
0.24200 0.08704 0.06401

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.683
Cl2 0.000 1.664 -0.683
Cl3 0.000 -1.664 -0.683

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.15342.1534
Cl22.15343.3283
Cl32.15343.3283

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 101.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.594      
2 Cl -0.297      
3 Cl -0.297      


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 1.077 1.077
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.566 0.000 0.000
y 0.000 -42.661 0.000
z 0.000 0.000 -40.828
Traceless
 xyz
x -2.821 0.000 0.000
y 0.000 0.036 0.000
z 0.000 0.000 2.785
Polar
3z2-r25.570
x2-y2-1.905
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.469 0.000 0.000
y 0.000 11.164 0.000
z 0.000 0.000 8.189


<r2> (average value of r2) Å2
<r2> 152.568
(<r2>)1/2 12.352