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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

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 B3LYPultrafine/daug-cc-pVDZ
 hartrees
Energy at 0K-749.705707
Energy at 298.15K 
HF Energy-749.705707
Nuclear repulsion energy59.278176
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 B3LYPultrafine/daug-cc-pVDZ
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 494 494 105.56 16.34 0.40 0.57

Unscaled Zero Point Vibrational Energy (zpe) 246.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 246.7 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 B3LYPultrafine/daug-cc-pVDZ
B
0.24028

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.165
Cl2 0.000 0.000 0.960

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.1246
Cl22.1246

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.248      
2 Cl -0.248      


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 -1.195 1.195
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.916 0.000 0.000
y 0.000 -28.157 0.000
z 0.000 0.000 -25.864
Traceless
 xyz
x 3.094 0.000 0.000
y 0.000 -3.267 0.000
z 0.000 0.000 0.173
Polar
3z2-r20.346
x2-y24.240
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.814 0.000 0.000
y 0.000 7.030 0.000
z 0.000 0.000 9.110


<r2> (average value of r2) Å2
<r2> 50.882
(<r2>)1/2 7.133