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

using model chemistry: PBEPBE/aug-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 PBEPBE/aug-cc-pVTZ
 hartrees
Energy at 0K-3321.319876
Energy at 298.15K 
HF Energy-3321.319876
Nuclear repulsion energy325.627242
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 PBEPBE/aug-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 408 405 7.22 22.11 0.08 0.15
2 A1 149 149 0.50 5.87 0.57 0.73
3 B2 384 382 54.66 4.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 470.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 467.9 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 PBEPBE/aug-cc-pVTZ
ABC
0.24245 0.08348 0.06210

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/aug-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 1.699 -0.683
Cl3 0.000 -1.699 -0.683

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.17992.1799
Cl22.17993.3985
Cl32.17993.3985

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 102.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.421      
2 Cl -0.210      
3 Cl -0.210      


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 0.997 0.997
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.917 0.000 0.000
y 0.000 -42.768 0.000
z 0.000 0.000 -40.996
Traceless
 xyz
x -3.034 0.000 0.000
y 0.000 0.188 0.000
z 0.000 0.000 2.846
Polar
3z2-r25.692
x2-y2-2.148
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.657 0.000 0.000
y 0.000 11.919 0.000
z 0.000 0.000 8.355


<r2> (average value of r2) Å2
<r2> 156.659
(<r2>)1/2 12.516