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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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 B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-749.395204
Energy at 298.15K 
HF Energy-749.300352
Nuclear repulsion energy60.567166
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 B2PLYP=FULL/6-31G(2df,p)
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 529 529 107.47 17.95 0.40 0.57

Unscaled Zero Point Vibrational Energy (zpe) 264.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 264.6 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 B2PLYP=FULL/6-31G(2df,p)
B
0.25084

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.140
Cl2 0.000 0.000 0.939

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0794
Cl22.0794

picture of Clorosilylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability