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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: PBE1PBE/daug-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 PBE1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-749.422169
Energy at 298.15K 
HF Energy-749.422169
Nuclear repulsion energy60.620031
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 PBE1PBE/daug-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 528 528 106.59 13.80 0.43 0.60

Unscaled Zero Point Vibrational Energy (zpe) 264.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 264.1 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 PBE1PBE/daug-cc-pVTZ
B
0.25128

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.139
Cl2 0.000 0.000 0.938

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0776
Cl22.0776

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.215      
2 Cl -0.215      


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 -0.847 0.847
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.717 0.000 0.000
y 0.000 -27.875 0.000
z 0.000 0.000 -25.903
Traceless
 xyz
x 3.172 0.000 0.000
y 0.000 -3.065 0.000
z 0.000 0.000 -0.107
Polar
3z2-r2-0.215
x2-y24.158
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.787 0.000 0.000
y 0.000 6.953 0.000
z 0.000 0.000 8.786


<r2> (average value of r2) Å2
<r2> 49.273
(<r2>)1/2 7.019