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

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/daug-cc-pVDZ
 hartrees
Energy at 0K-3322.007802
Energy at 298.15K 
HF Energy-3322.007802
Nuclear repulsion energy323.037890
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 B3LYPultrafine/daug-cc-pVDZ
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 406 406 8.25 24.42 0.09 0.16
2 A1 150 150 0.58 5.78 0.57 0.73
3 B2 383 383 53.35 6.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 469.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 469.4 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 B3LYPultrafine/daug-cc-pVDZ
ABC
0.23596 0.08263 0.06120

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.692
Cl2 0.000 1.708 -0.692
Cl3 0.000 -1.708 -0.692

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.19832.1983
Cl22.19833.4160
Cl32.19833.4160

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 101.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.217      
2 Cl -0.109      
3 Cl -0.109      


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 1.162 1.162
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.346 0.000 0.000
y 0.000 -43.160 0.000
z 0.000 0.000 -41.022
Traceless
 xyz
x -3.255 0.000 0.000
y 0.000 0.024 0.000
z 0.000 0.000 3.231
Polar
3z2-r26.462
x2-y2-2.186
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.597 0.000 0.000
y 0.000 11.850 0.000
z 0.000 0.000 8.364


<r2> (average value of r2) Å2
<r2> 158.716
(<r2>)1/2 12.598