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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: B1B95/3-21G

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 B1B95/3-21G
 hartrees
Energy at 0K-746.182262
Energy at 298.15K 
HF Energy-746.182262
Nuclear repulsion energy60.975726
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 B1B95/3-21G
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 543 520 112.20 19.00 0.48 0.65

Unscaled Zero Point Vibrational Energy (zpe) 271.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 260.0 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 B1B95/3-21G
B
0.25424

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.133
Cl2 0.000 0.000 0.933

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0655
Cl22.0655

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.278      
2 Cl -0.278      


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 -1.056 1.056
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.601 0.000 0.000
y 0.000 -23.540 0.000
z 0.000 0.000 -26.257
Traceless
 xyz
x -2.703 0.000 0.000
y 0.000 3.389 0.000
z 0.000 0.000 -0.687
Polar
3z2-r2-1.373
x2-y2-4.061
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.479 0.000 0.000
y 0.000 3.488 0.000
z 0.000 0.000 6.724


<r2> (average value of r2) Å2
<r2> 48.868
(<r2>)1/2 6.991