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

using model chemistry: ROHF/aug-cc-pVQZ

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 ROHF/aug-cc-pVQZ
 hartrees
Energy at 0K-2859.401364
Energy at 298.15K-2859.399518
HF Energy-2859.401364
Nuclear repulsion energy143.499118
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 ROHF/aug-cc-pVQZ
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 462 462 31.47      

Unscaled Zero Point Vibrational Energy (zpe) 231.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 231.2 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 ROHF/aug-cc-pVQZ
B
0.15254

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.710
Cl2 0.000 0.000 -1.421

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1315
Cl22.1315

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.357      
2 Cl -0.357      


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 1.033 1.033
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.843 0.000 0.000
y 0.000 -32.860 0.000
z 0.000 0.000 -29.357
Traceless
 xyz
x 1.266 0.000 0.000
y 0.000 -3.260 0.000
z 0.000 0.000 1.994
Polar
3z2-r23.988
x2-y23.017
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 70.655
(<r2>)1/2 8.406