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

using model chemistry: PBEPBE/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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-3321.203715
Energy at 298.15K 
HF Energy-3321.203715
Nuclear repulsion energy322.876055
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/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 401 399 8.21 20.29 0.14 0.25
2 A1 146 146 0.78 8.36 0.63 0.77
3 B2 378 376 56.93 7.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 462.7 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 460.1 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/cc-pVDZ
ABC
0.24146 0.08154 0.06095

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.684
Cl2 0.000 1.719 -0.684
Cl3 0.000 -1.719 -0.684

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.19732.1973
Cl22.19733.4387
Cl32.19733.4387

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 102.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.262      
2 Cl -0.131      
3 Cl -0.131      


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 1.181 1.181
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.702 0.000 0.000
y 0.000 -42.440 0.000
z 0.000 0.000 -40.533
Traceless
 xyz
x -3.216 0.000 0.000
y 0.000 0.178 0.000
z 0.000 0.000 3.038
Polar
3z2-r26.076
x2-y2-2.262
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.060 0.000 0.000
y 0.000 9.554 0.000
z 0.000 0.000 5.730


<r2> (average value of r2) Å2
<r2> 158.913
(<r2>)1/2 12.606