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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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 PBEPBEultrafine/Def2TZVPP
 hartrees
Energy at 0K-749.350485
Energy at 298.15K 
HF Energy-749.350485
Nuclear repulsion energy60.421506
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 PBEPBEultrafine/Def2TZVPP
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 515 515 89.49 16.66 0.38 0.55

Unscaled Zero Point Vibrational Energy (zpe) 257.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 257.6 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 PBEPBEultrafine/Def2TZVPP
B
0.24964

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.143
Cl2 0.000 0.000 0.941

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0844
Cl22.0844

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.178      
2 Cl -0.178      


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 -0.714 0.714
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.693 0.000 0.000
y 0.000 -27.737 0.000
z 0.000 0.000 -25.467
Traceless
 xyz
x 2.909 0.000 0.000
y 0.000 -3.157 0.000
z 0.000 0.000 0.248
Polar
3z2-r20.495
x2-y24.044
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.675 0.000 0.000
y 0.000 4.947 0.000
z 0.000 0.000 8.083


<r2> (average value of r2) Å2
<r2> 49.367
(<r2>)1/2 7.026