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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: HF/3-21G

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/3-21G
 hartrees
Energy at 0K-1202.058367
Energy at 298.15K-1202.058076
Nuclear repulsion energy158.209068
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/3-21G
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 451 409 117.44      
2 A1 176 159 6.36      
3 B2 444 402 196.87      

Unscaled Zero Point Vibrational Energy (zpe) 535.1 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 484.6 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/3-21G
ABC
0.42589 0.08208 0.06881

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.997
Cl2 0.000 1.714 -0.410
Cl3 0.000 -1.714 -0.410

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.21762.2176
Cl22.21763.4274
Cl32.21763.4274

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 101.210
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.982 0.608   0.645
2 Cl -0.491 -0.304   -0.323
3 Cl -0.491 -0.304   -0.323


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 3.556 3.556
CHELPG 0.000 0.000 4.107 4.107
AIM        
ESP 0.000 0.000 4.363 4.363


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.793 0.000 0.000
y 0.000 -49.535 0.000
z 0.000 0.000 -39.928
Traceless
 xyz
x 7.938 0.000 0.000
y 0.000 -11.174 0.000
z 0.000 0.000 3.236
Polar
3z2-r26.472
x2-y212.742
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.501 0.000 0.000
y 0.000 8.872 0.000
z 0.000 0.000 5.964


<r2> (average value of r2) Å2
<r2> 145.778
(<r2>)1/2 12.074