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

using model chemistry: PBE1PBE/3-21G

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/3-21G
 hartrees
Energy at 0K-3306.019184
Energy at 298.15K 
HF Energy-3306.019184
Nuclear repulsion energy329.533723
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/3-21G
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 444 426 12.15 18.28 0.14 0.24
2 A1 166 160 1.18 6.99 0.64 0.78
3 B2 424 408 57.87 8.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 517.1 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 496.7 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/3-21G
ABC
0.24044 0.08694 0.06385

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.686
Cl2 0.000 1.665 -0.686
Cl3 0.000 -1.665 -0.686

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.15692.1569
Cl22.15693.3302
Cl32.15693.3302

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 101.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.174      
2 Cl -0.087      
3 Cl -0.087      


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 1.320 1.320
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.787 0.000 0.000
y 0.000 -43.099 0.000
z 0.000 0.000 -40.888
Traceless
 xyz
x -2.794 0.000 0.000
y 0.000 -0.261 0.000
z 0.000 0.000 3.055
Polar
3z2-r26.110
x2-y2-1.688
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.106 0.000 0.000
y 0.000 8.789 0.000
z 0.000 0.000 5.603


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