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All results from a given calculation for SiCl (Clorosilylidyne)

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 C*V 2Π
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-749.729271
Energy at 298.15K 
HF Energy-749.729271
Nuclear repulsion energy60.120640
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 Σ 509 492 103.67 17.06 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 254.3 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 245.8 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
B
0.24716

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.149
Cl2 0.000 0.000 0.946

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0949
Cl22.0949

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.202      
2 Cl -0.202      


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 -1.012 1.012
CHELPG        
AIM        
ESP 0.000 0.000 -2.194 2.194


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.658 0.000 0.000
y 0.000 -27.781 0.000
z 0.000 0.000 -25.715
Traceless
 xyz
x 3.089 0.000 0.000
y 0.000 -3.094 0.000
z 0.000 0.000 0.005
Polar
3z2-r20.010
x2-y24.123
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.598 0.000 0.000
y 0.000 4.913 0.000
z 0.000 0.000 7.897


<r2> (average value of r2) Å2
<r2> 49.755
(<r2>)1/2 7.054