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

using model chemistry: B3PW91/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 B3PW91/cc-pVTZ
 hartrees
Energy at 0K-3321.982839
Energy at 298.15K 
HF Energy-3321.982839
Nuclear repulsion energy328.795188
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 B3PW91/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 428 412 10.10      
2 A1 159 153 0.66      
3 B2 406 391 56.70      

Unscaled Zero Point Vibrational Energy (zpe) 496.7 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 477.6 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 B3PW91/cc-pVTZ
ABC
0.24433 0.08562 0.06340

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.680
Cl2 0.000 1.678 -0.680
Cl3 0.000 -1.678 -0.680

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.15992.1599
Cl22.15993.3557
Cl32.15993.3557

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 101.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.284      
2 Cl -0.142      
3 Cl -0.142      


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 1.051 1.051
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.525 0.000 0.000
y 0.000 -42.294 0.000
z 0.000 0.000 -40.556
Traceless
 xyz
x -3.100 0.000 0.000
y 0.000 0.246 0.000
z 0.000 0.000 2.854
Polar
3z2-r25.707
x2-y2-2.231
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.535 0.000 0.000
y 0.000 10.042 0.000
z 0.000 0.000 6.789


<r2> (average value of r2) Å2
<r2> 153.685
(<r2>)1/2 12.397