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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: B3PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-1209.793537
Energy at 298.15K-1209.793367
Nuclear repulsion energy167.021406
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 B3PW91/6-31+G**
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 508 488 96.42      
2 A1 195 187 2.66      
3 B2 502 482 219.22      

Unscaled Zero Point Vibrational Energy (zpe) 602.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 578.3 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 B3PW91/6-31+G**
ABC
0.48362 0.09079 0.07644

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.936
Cl2 0.000 1.629 -0.385
Cl3 0.000 -1.629 -0.385

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.09752.0975
Cl22.09753.2588
Cl32.09753.2588

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 101.946
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.329      
2 Cl -0.164      
3 Cl -0.164      


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 1.363 1.363
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.120 0.000 0.000
y 0.000 -41.778 0.000
z 0.000 0.000 -38.729
Traceless
 xyz
x 4.134 0.000 0.000
y 0.000 -4.354 0.000
z 0.000 0.000 0.220
Polar
3z2-r20.440
x2-y25.658
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 131.847
(<r2>)1/2 11.482