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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-746.583554
Energy at 298.15K 
HF Energy-746.457010
Nuclear repulsion energy81.223101
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/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 A1 2189 2129 40.85      
2 A1 924 899 326.98      
3 A1 454 441 40.24      
4 E 2210 2149 89.78      
4 E 2210 2149 89.78      
5 E 928 902 72.02      
5 E 928 902 72.02      
6 E 633 616 32.41      
6 E 633 616 32.41      

Unscaled Zero Point Vibrational Energy (zpe) 5554.9 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5401.0 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 CCD/3-21G
ABC
2.73000 0.19245 0.19245

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.069
Cl2 0.000 0.000 1.148
H3 0.000 1.429 -1.516
H4 1.238 -0.715 -1.516
H5 -1.238 -0.715 -1.516

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.21681.49751.49751.4975
Cl22.21683.02343.02343.0234
H31.49753.02342.47532.4753
H41.49753.02342.47532.4753
H51.49753.02342.47532.4753

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.388 Cl2 Si1 H4 107.388
Cl2 Si1 H5 107.388 H3 Si1 H4 111.471
H3 Si1 H5 111.471 H4 Si1 H5 111.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability