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All results from a given calculation for SeCl (Selenium monochloride)

using model chemistry: BLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-2861.835466
Energy at 298.15K-2861.833571
HF Energy-2861.835466
Nuclear repulsion energy140.296461
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/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 Σ 408 406 15.62      

Unscaled Zero Point Vibrational Energy (zpe) 203.8 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 203.1 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/cc-pVTZ
B
0.14581

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.727
Cl2 0.000 0.000 -1.453

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1801
Cl22.1801

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.108      
2 Cl -0.108      


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 0.583 0.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.926 0.000 0.000
y 0.000 -32.850 0.000
z 0.000 0.000 -28.265
Traceless
 xyz
x 0.632 0.000 0.000
y 0.000 -3.754 0.000
z 0.000 0.000 3.122
Polar
3z2-r26.244
x2-y22.924
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.525 0.000 0.000
y 0.000 3.730 0.000
z 0.000 0.000 7.993


<r2> (average value of r2) Å2
<r2> 72.821
(<r2>)1/2 8.534