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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: LSDA/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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-1206.879012
Energy at 298.15K-1206.878852
Nuclear repulsion energy168.805566
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 LSDA/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 515 510 73.12      
2 A1 189 187 1.50      
3 B2 510 505 173.44      

Unscaled Zero Point Vibrational Energy (zpe) 607.5 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 600.9 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 LSDA/cc-pVTZ
ABC
0.47863 0.09393 0.07852

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.940
Cl2 0.000 1.602 -0.387
Cl3 0.000 -1.602 -0.387

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.08052.0805
Cl22.08053.2038
Cl32.08053.2038

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 100.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.291      
2 Cl -0.146      
3 Cl -0.146      


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 0.881 0.881
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.300 0.000 0.000
y 0.000 -39.741 0.000
z 0.000 0.000 -38.057
Traceless
 xyz
x 2.599 0.000 0.000
y 0.000 -2.563 0.000
z 0.000 0.000 -0.036
Polar
3z2-r2-0.072
x2-y23.441
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.544 0.000 0.000
y 0.000 9.924 0.000
z 0.000 0.000 7.630


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000