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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: B97D3/cc-pVTZ

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 B97D3/cc-pVTZ
 hartrees
Energy at 0K-749.713309
Energy at 298.15K 
HF Energy-749.713309
Nuclear repulsion energy59.897423
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 B97D3/cc-pVTZ
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 496 489 91.32 18.93 0.38 0.55

Unscaled Zero Point Vibrational Energy (zpe) 248.2 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 244.7 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 B97D3/cc-pVTZ
B
0.24532

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.153
Cl2 0.000 0.000 0.950

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.1027
Cl22.1027

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.188      
2 Cl -0.188      


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 -0.912 0.912
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.491 0.000 0.000
y 0.000 -23.582 0.000
z 0.000 0.000 -25.509
Traceless
 xyz
x -2.946 0.000 0.000
y 0.000 2.918 0.000
z 0.000 0.000 0.027
Polar
3z2-r20.054
x2-y2-3.909
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.058 0.000 0.000
y 0.000 4.697 0.000
z 0.000 0.000 8.171


<r2> (average value of r2) Å2
<r2> 49.887
(<r2>)1/2 7.063