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All results from a given calculation for SiCl (Clorosilylidyne)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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=FULLultrafine/3-21G
 hartrees
Energy at 0K-745.618146
Energy at 298.15K 
HF Energy-745.588083
Nuclear repulsion energy56.241478
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=FULLultrafine/3-21G
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 434 434 78.12 31.21 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 217.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 217.0 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=FULLultrafine/3-21G
B
0.21629

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.228
Cl2 0.000 0.000 1.011

Atom - Atom Distances (Å)
  Si1 Cl2
Si12.2393
Cl22.2393

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