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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: CISD/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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-748.725086
Energy at 298.15K 
HF Energy-748.454325
Nuclear repulsion energy60.533169
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 CISD/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 533 533 122.09      

Unscaled Zero Point Vibrational Energy (zpe) 266.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 266.2 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 CISD/daug-cc-pVTZ
B
0.25056

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.141
Cl2 0.000 0.000 0.940

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0806
Cl22.0806

picture of Clorosilylidyne state 1 conformation 1
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