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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-1210.024716
Energy at 298.15K-1210.024561
Nuclear repulsion energy167.752906
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 mPW1PW91/6-311G**
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 509 487 100.87      
2 A1 203 194 2.49      
3 B2 499 478 229.40      

Unscaled Zero Point Vibrational Energy (zpe) 605.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 579.4 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 mPW1PW91/6-311G**
ABC
0.48676 0.09167 0.07714

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.933
Cl2 0.000 1.622 -0.384
Cl3 0.000 -1.622 -0.384

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.08872.0887
Cl22.08873.2431
Cl32.08873.2431

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 101.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.561      
2 Cl -0.281      
3 Cl -0.281      


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 1.424 1.424
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.280 0.000 0.000
y 0.000 -42.322 0.000
z 0.000 0.000 -39.132
Traceless
 xyz
x 4.447 0.000 0.000
y 0.000 -4.616 0.000
z 0.000 0.000 0.169
Polar
3z2-r20.337
x2-y26.042
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.407 0.000 0.000
y 0.000 9.230 0.000
z 0.000 0.000 6.661


<r2> (average value of r2) Å2
<r2> 131.100
(<r2>)1/2 11.450