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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: HF/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/cc-pVQZ
 hartrees
Energy at 0K-1208.066334
Energy at 298.15K-1208.066230
Nuclear repulsion energy168.785885
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 HF/cc-pVQZ
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 532 483 109.59      
2 A1 216 197 2.62      
3 B2 519 472 234.87      

Unscaled Zero Point Vibrational Energy (zpe) 633.6 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 575.5 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 HF/cc-pVQZ
ABC
0.48689 0.09325 0.07826

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.932
Cl2 0.000 1.608 -0.384
Cl3 0.000 -1.608 -0.384

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.07792.0779
Cl22.07793.2155
Cl32.07793.2155

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 101.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.607      
2 Cl -0.303      
3 Cl -0.303      


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 1.039 1.039
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.188 0.000 0.000
y 0.000 -41.179 0.000
z 0.000 0.000 -39.404
Traceless
 xyz
x 4.104 0.000 0.000
y 0.000 -3.383 0.000
z 0.000 0.000 -0.721
Polar
3z2-r2-1.442
x2-y24.991
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.184 0.000 0.000
y 0.000 9.452 0.000
z 0.000 0.000 7.619


<r2> (average value of r2) Å2
<r2> 129.379
(<r2>)1/2 11.374