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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-749.466779
Energy at 298.15K 
HF Energy-749.041203
Nuclear repulsion energy68.581654
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 QCISD(T)=FULL/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 A' 2048 1959        
2 A' 820 785        
3 A' 533 510        

Unscaled Zero Point Vibrational Energy (zpe) 1700.2 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 1626.9 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 QCISD(T)=FULL/cc-pVTZ
ABC
7.59997 0.24300 0.23547

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.047 1.104 0.000
Cl2 0.047 -0.982 0.000
H3 -1.467 1.246 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.08611.5211
Cl22.08612.6945
H31.52112.6945

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 95.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability