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

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-3319.499434
Energy at 298.15K 
HF Energy-3319.499434
Nuclear repulsion energy301.174911
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 BLYP/6-31G
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 340 337 4.18 27.76 0.16 0.28
2 A1 130 129 1.13 12.43 0.67 0.80
3 B2 324 322 35.95 9.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 396.9 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 393.9 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 BLYP/6-31G
ABC
0.20099 0.07259 0.05333

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.750
Cl2 0.000 1.822 -0.750
Cl3 0.000 -1.822 -0.750

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.35992.3599
Cl22.35993.6445
Cl32.35993.6445

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 101.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.296      
2 Cl -0.148      
3 Cl -0.148      


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 1.882 1.882
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.595 0.000 0.000
y 0.000 -45.592 0.000
z 0.000 0.000 -41.761
Traceless
 xyz
x -1.919 0.000 0.000
y 0.000 -1.914 0.000
z 0.000 0.000 3.832
Polar
3z2-r27.665
x2-y2-0.003
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.611 0.000 0.000
y 0.000 11.196 0.000
z 0.000 0.000 6.037


<r2> (average value of r2) Å2
<r2> 178.809
(<r2>)1/2 13.372