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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: CCD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-749.277957
Energy at 298.15K 
HF Energy-749.016172
Nuclear repulsion energy67.202002
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 CCD/daug-cc-pVDZ
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' 2039 2039 277.80      
2 A' 811 811 46.69      
3 A' 499 499 115.76      

Unscaled Zero Point Vibrational Energy (zpe) 1674.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1674.3 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 CCD/daug-cc-pVDZ
ABC
7.46461 0.23278 0.22574

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.048 1.129 0.000
Cl2 0.048 -1.003 0.000
H3 -1.480 1.254 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.13221.5326
Cl22.13222.7257
H31.53262.7257

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 94.687
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability