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

using model chemistry: B2PLYP/6-31G**

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 B2PLYP/6-31G**
 hartrees
Energy at 0K-2858.894362
Energy at 298.15K-2858.892495
HF Energy-2858.820452
Nuclear repulsion energy141.460707
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 B2PLYP/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 Σ 442 442 23.15      

Unscaled Zero Point Vibrational Energy (zpe) 220.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 220.8 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 B2PLYP/6-31G**
B
0.14824

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.721
Cl2 0.000 0.000 -1.441

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1622
Cl22.1622

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.056      
2 Cl -0.056      


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 0.870 0.870
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.632 0.000 0.000
y 0.000 -32.647 0.000
z 0.000 0.000 -28.619
Traceless
 xyz
x 1.001 0.000 0.000
y 0.000 -3.521 0.000
z 0.000 0.000 2.520
Polar
3z2-r25.041
x2-y23.015
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.671 0.000 0.000
y 0.000 2.827 0.000
z 0.000 0.000 7.042


<r2> (average value of r2) Å2
<r2> 71.908
(<r2>)1/2 8.480