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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: B3LYP/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/CEP-121G*
 hartrees
Energy at 0K-33.793771
Energy at 298.15K-33.793564
Nuclear repulsion energy21.785793
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 B3LYP/CEP-121G*
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 493 478 92.38      
2 A1 187 182 1.87      
3 B2 486 471 214.61      

Unscaled Zero Point Vibrational Energy (zpe) 583.2 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 565.3 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 B3LYP/CEP-121G*
ABC
0.47021 0.08837 0.07439

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.042
Cl2 0.000 1.652 -0.298
Cl3 0.000 -1.652 -0.298

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.12652.1265
Cl22.12653.3032
Cl32.12653.3032

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 101.916
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.354      
2 Cl -0.177      
3 Cl -0.177      


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 1.357 1.357
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.658 0.000 0.000
y 0.000 -38.737 0.000
z 0.000 0.000 -35.502
Traceless
 xyz
x 3.462 0.000 0.000
y 0.000 -4.157 0.000
z 0.000 0.000 0.695
Polar
3z2-r21.390
x2-y25.079
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.967 0.000 0.000
y 0.000 9.503 0.000
z 0.000 0.000 7.070


<r2> (average value of r2) Å2
<r2> 66.233
(<r2>)1/2 8.138