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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-749.478233
Energy at 298.15K 
HF Energy-749.360118
Nuclear repulsion energy60.418666
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/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 519 519 108.60 15.59 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 259.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 259.7 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/daug-cc-pVTZ
B
0.24961

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.143
Cl2 0.000 0.000 0.941

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.0845
Cl22.0845

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