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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: CCD/daug-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 CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-748.663488
Energy at 298.15K 
HF Energy-748.430704
Nuclear repulsion energy59.257088
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 CCD/daug-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 502 502 123.44      

Unscaled Zero Point Vibrational Energy (zpe) 251.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 251.1 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 CCD/daug-cc-pVDZ
B
0.24011

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.166
Cl2 0.000 0.000 0.960

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.1254
Cl22.1254

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