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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1210.061077
Energy at 298.15K-1210.060890
Nuclear repulsion energy166.501587
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/cc-pVTZ
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 499 482 82.40      
2 A1 191 184 1.50      
3 B2 490 474 197.33      

Unscaled Zero Point Vibrational Energy (zpe) 589.5 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 569.8 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/cc-pVTZ
ABC
0.47877 0.09036 0.07602

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.940
Cl2 0.000 1.633 -0.387
Cl3 0.000 -1.633 -0.387

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.10462.1046
Cl22.10463.2665
Cl32.10463.2665

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 101.795
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.420     0.321
2 Cl -0.210     -0.161
3 Cl -0.210     -0.161


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 1.147 1.147
CHELPG        
AIM        
ESP 0.000 0.000 2.047 2.047


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.179 0.000 0.000
y 0.000 -40.622 0.000
z 0.000 0.000 -38.200
Traceless
 xyz
x 3.232 0.000 0.000
y 0.000 -3.432 0.000
z 0.000 0.000 0.200
Polar
3z2-r20.400
x2-y24.443
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.499 0.000 0.000
y 0.000 9.817 0.000
z 0.000 0.000 7.483


<r2> (average value of r2) Å2
<r2> 132.109
(<r2>)1/2 11.494