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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: B3PW91/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 B3PW91/Def2TZVPP
 hartrees
Energy at 0K-749.611948
Energy at 298.15K 
HF Energy-749.611948
Nuclear repulsion energy60.780337
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 B3PW91/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 528 528 103.99 14.60 0.40 0.57

Unscaled Zero Point Vibrational Energy (zpe) 263.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 263.9 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 B3PW91/Def2TZVPP
B
0.25261

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.136
Cl2 0.000 0.000 0.936

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0721
Cl22.0721

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.202      
2 Cl -0.202      


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 -0.801 0.801
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.513 0.000 0.000
y 0.000 -27.607 0.000
z 0.000 0.000 -25.546
Traceless
 xyz
x 3.063 0.000 0.000
y 0.000 -3.077 0.000
z 0.000 0.000 0.014
Polar
3z2-r20.028
x2-y24.094
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.649 0.000 0.000
y 0.000 4.896 0.000
z 0.000 0.000 7.819


<r2> (average value of r2) Å2
<r2> 48.926
(<r2>)1/2 6.995