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

using model chemistry: SVWN/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 SVWN/6-311G*
 hartrees
Energy at 0K-3316.993079
Energy at 298.15K 
HF Energy-3316.993079
Nuclear repulsion energy327.852750
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 SVWN/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 419 415 9.72 19.66 0.15 0.27
2 A1 154 153 0.79 8.82 0.62 0.77
3 B2 396 392 66.95 8.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 484.4 cm-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 479.8 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 SVWN/6-311G*
ABC
0.24339 0.08504 0.06302

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.681
Cl2 0.000 1.684 -0.681
Cl3 0.000 -1.684 -0.681

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.16592.1659
Cl22.16593.3671
Cl32.16593.3671

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 102.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.159      
2 Cl -0.080      
3 Cl -0.080      


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 1.148 1.148
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.683 0.000 0.000
y 0.000 -43.476 0.000
z 0.000 0.000 -41.439
Traceless
 xyz
x -3.226 0.000 0.000
y 0.000 0.085 0.000
z 0.000 0.000 3.141
Polar
3z2-r26.281
x2-y2-2.207
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.462 0.000 0.000
y 0.000 9.796 0.000
z 0.000 0.000 6.088


<r2> (average value of r2) Å2
<r2> 155.124
(<r2>)1/2 12.455