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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-746.910016
Energy at 298.15K 
HF Energy-746.669583
Nuclear repulsion energy86.389815
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 2323 2222 53.17      
2 A1 995 952 323.13      
3 A1 577 552 66.56      
4 E 2338 2236 105.94      
4 E 2338 2236 105.94      
5 E 978 936 71.34      
5 E 978 936 71.34      
6 E 693 662 37.95      
6 E 693 662 37.95      

Unscaled Zero Point Vibrational Energy (zpe) 5955.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5696.3 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/3-21G*
ABC
2.83294 0.22210 0.22210

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 -0.983
Cl2 0.000 0.000 1.068
H3 0.000 1.403 -1.461
H4 1.215 -0.701 -1.461
H5 -1.215 -0.701 -1.461

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05111.48181.48181.4818
Cl22.05112.89142.89142.8914
H31.48182.89142.42992.4299
H41.48182.89142.42992.4299
H51.48182.89142.42992.4299

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.785 Cl2 Si1 H4 108.785
Cl2 Si1 H5 108.785 H3 Si1 H4 110.148
H3 Si1 H5 110.148 H4 Si1 H5 110.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability