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

using model chemistry: PBE1PBE/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/cc-pV(T+d)Z
 hartrees
Energy at 0K-3321.462200
Energy at 298.15K 
HF Energy-3321.462200
Nuclear repulsion energy330.928502
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 PBE1PBE/cc-pV(T+d)Z
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 439 439 10.55 17.62 0.11 0.19
2 A1 162 162 0.68 5.96 0.61 0.76
3 B2 418 418 56.12 7.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 509.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 509.3 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 PBE1PBE/cc-pV(T+d)Z
ABC
0.24567 0.08707 0.06429

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.678
Cl2 0.000 1.664 -0.678
Cl3 0.000 -1.664 -0.678

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.14662.1466
Cl22.14663.3276
Cl32.14663.3276

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 101.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.289      
2 Cl -0.145      
3 Cl -0.145      


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 1.004 1.004
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.574 0.000 0.000
y 0.000 -42.219 0.000
z 0.000 0.000 -40.610
Traceless
 xyz
x -3.159 0.000 0.000
y 0.000 0.373 0.000
z 0.000 0.000 2.786
Polar
3z2-r25.573
x2-y2-2.355
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.568 0.000 0.000
y 0.000 9.905 0.000
z 0.000 0.000 6.782


<r2> (average value of r2) Å2
<r2> 151.923
(<r2>)1/2 12.326