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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: mPW1PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-749.695479
Energy at 298.15K 
HF Energy-749.695479
Nuclear repulsion energy59.868795
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 522 501 110.41 17.41 0.46 0.63

Unscaled Zero Point Vibrational Energy (zpe) 261.2 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 250.3 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 mPW1PW91/cc-pVDZ
B
0.24509

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.154
Cl2 0.000 0.000 0.950

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.1037
Cl22.1037

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.213      
2 Cl -0.213      


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 -1.125 1.125
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.532 0.000 0.000
y 0.000 -23.457 0.000
z 0.000 0.000 -25.517
Traceless
 xyz
x -3.046 0.000 0.000
y 0.000 3.067 0.000
z 0.000 0.000 -0.022
Polar
3z2-r2-0.044
x2-y2-4.075
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.782 0.000 0.000
y 0.000 3.725 0.000
z 0.000 0.000 7.095


<r2> (average value of r2) Å2
<r2> 49.904
(<r2>)1/2 7.064