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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-749.990617
Energy at 298.15K-749.986520
HF Energy-748.970701
Nuclear repulsion energy68.448301
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 HF/6-31G*
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' 2231 2102 401.27 204.97 0.48 0.65
2 A' 902 850 87.55 23.54 0.75 0.85
3 A' 534 504 151.61 16.38 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 1833.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1727.7 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 MP2=FULL/6-31G*
ABC
7.61734 0.24491 0.23728

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.047 1.099 0.000
Cl2 0.047 -0.978 0.000
H3 -1.465 1.242 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.07791.5194
Cl22.07792.6867
H31.51942.6867

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 95.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability