return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-749.359357
Energy at 298.15K 
HF Energy-749.359357
Nuclear repulsion energy60.110921
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 PBEPBEultrafine/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 511 507 90.16 18.56 0.37 0.54

Unscaled Zero Point Vibrational Energy (zpe) 255.3 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 253.6 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 PBEPBEultrafine/cc-pVTZ
B
0.24708

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/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
Si12.0952
Cl22.0952

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.165      
2 Cl -0.165      


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 -0.793 0.793
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.725 0.000 0.000
y 0.000 -27.746 0.000
z 0.000 0.000 -25.533
Traceless
 xyz
x 2.914 0.000 0.000
y 0.000 -3.117 0.000
z 0.000 0.000 0.202
Polar
3z2-r20.405
x2-y24.021
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.672 0.000 0.000
y 0.000 5.017 0.000
z 0.000 0.000 8.121


<r2> (average value of r2) Å2
<r2> 49.734
(<r2>)1/2 7.052