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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-2857.041232
Energy at 298.15K-2857.039382
HF Energy-2857.041232
Nuclear repulsion energy142.202997
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 HF/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 461 416 32.43      

Unscaled Zero Point Vibrational Energy (zpe) 230.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 207.9 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 HF/6-31G**
B
0.14980

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.717
Cl2 0.000 0.000 -1.434

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1509
Cl22.1509

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.118      
2 Cl -0.118      


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 1.336 1.336
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.901 0.000 0.000
y 0.000 -29.678 0.000
z 0.000 0.000 -29.510
Traceless
 xyz
x -3.307 0.000 0.000
y 0.000 1.528 0.000
z 0.000 0.000 1.779
Polar
3z2-r23.559
x2-y2-3.223
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.778 0.000 0.000
y 0.000 2.666 0.000
z 0.000 0.000 6.736


<r2> (average value of r2) Å2
<r2> 71.605
(<r2>)1/2 8.462