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

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-3321.871450
Energy at 298.15K 
HF Energy-3321.871450
Nuclear repulsion energy325.972058
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 B3PW91/6-311G*
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 417 401 11.55      
2 A1 159 153 0.90      
3 B2 395 380 63.48      

Unscaled Zero Point Vibrational Energy (zpe) 485.1 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 467.0 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 B3PW91/6-311G*
ABC
0.23949 0.08428 0.06234

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.687
Cl2 0.000 1.691 -0.687
Cl3 0.000 -1.691 -0.687

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.17882.1788
Cl22.17883.3824
Cl32.17883.3824

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 101.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.211      
2 Cl -0.105      
3 Cl -0.105      


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 -45.409 0.000 0.000
y 0.000 -43.605 0.000
z 0.000 0.000 -41.294
Traceless
 xyz
x -2.960 0.000 0.000
y 0.000 -0.253 0.000
z 0.000 0.000 3.213
Polar
3z2-r26.426
x2-y2-1.804
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.399 0.000 0.000
y 0.000 9.609 0.000
z 0.000 0.000 6.083


<r2> (average value of r2) Å2
<r2> 156.457
(<r2>)1/2 12.508