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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: wB97X-D/TZVP

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 wB97X-D/TZVP
 hartrees
Energy at 0K-749.660848
Energy at 298.15K 
HF Energy-749.660848
Nuclear repulsion energy60.341326
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 wB97X-D/TZVP
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 528 505 128.24 16.83 0.50 0.66

Unscaled Zero Point Vibrational Energy (zpe) 264.1 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 252.3 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 wB97X-D/TZVP
B
0.24897

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.145
Cl2 0.000 0.000 0.943

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0872
Cl22.0872

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.222      
2 Cl -0.222      


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 -1.160 1.160
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.472 0.000 0.000
y 0.000 -27.613 0.000
z 0.000 0.000 -26.089
Traceless
 xyz
x 3.379 0.000 0.000
y 0.000 -2.833 0.000
z 0.000 0.000 -0.546
Polar
3z2-r2-1.092
x2-y24.141
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.703 0.000 0.000
y 0.000 3.845 0.000
z 0.000 0.000 7.198


<r2> (average value of r2) Å2
<r2> 49.513
(<r2>)1/2 7.037