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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: BLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-1210.012615
Energy at 298.15K-1210.012373
Nuclear repulsion energy164.456620
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 BLYP/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 A1 474 472 70.70      
2 A1 179 179 1.11      
3 B2 466 465 180.97      

Unscaled Zero Point Vibrational Energy (zpe) 559.4 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 557.8 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 BLYP/cc-pVTZ
ABC
0.47364 0.08767 0.07398

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.945
Cl2 0.000 1.658 -0.389
Cl3 0.000 -1.658 -0.389

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.12852.1285
Cl22.12853.3163
Cl32.12853.3163

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 102.342
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.410      
2 Cl -0.205      
3 Cl -0.205      


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 1.173 1.173
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.372 0.000 0.000
y 0.000 -40.713 0.000
z 0.000 0.000 -38.080
Traceless
 xyz
x 3.024 0.000 0.000
y 0.000 -3.487 0.000
z 0.000 0.000 0.463
Polar
3z2-r20.925
x2-y24.341
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 135.119
(<r2>)1/2 11.624