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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: B2PLYP/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 B2PLYP/3-21G*
 hartrees
Energy at 0K-745.830225
Energy at 298.15K 
HF Energy-745.767371
Nuclear repulsion energy60.740782
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 B2PLYP/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 536 536 110.40 21.66 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 268.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 268.2 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 B2PLYP/3-21G*
B
0.25228

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.137
Cl2 0.000 0.000 0.936

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0735
Cl22.0735

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.290      
2 Cl -0.290      


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 -1.111 1.111
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.780 0.000 0.000
y 0.000 -23.673 0.000
z 0.000 0.000 -26.586
Traceless
 xyz
x -2.651 0.000 0.000
y 0.000 3.510 0.000
z 0.000 0.000 -0.860
Polar
3z2-r2-1.719
x2-y2-4.107
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.421 0.000 0.000
y 0.000 3.453 0.000
z 0.000 0.000 6.773


<r2> (average value of r2) Å2
<r2> 49.248
(<r2>)1/2 7.018