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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-746.893694
Energy at 298.15K 
HF Energy-746.669723
Nuclear repulsion energy86.462456
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 CISD/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 2360 2206 57.64      
2 A1 1010 943 343.73      
3 A1 578 540 69.78      
4 E 2370 2215 118.99      
4 E 2370 2215 118.99      
5 E 993 928 78.29      
5 E 993 928 78.29      
6 E 700 654 39.93      
6 E 700 654 39.93      

Unscaled Zero Point Vibrational Energy (zpe) 6036.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5640.9 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 CISD/3-21G*
ABC
2.84910 0.22228 0.22228

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.984
Cl2 0.000 0.000 1.067
H3 0.000 1.399 -1.458
H4 1.211 -0.699 -1.458
H5 -1.211 -0.699 -1.458

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05091.47701.47701.4770
Cl22.05092.88652.88652.8865
H31.47702.88652.42302.4230
H41.47702.88652.42302.4230
H51.47702.88652.42302.4230

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.718 Cl2 Si1 H4 108.718
Cl2 Si1 H5 108.718 H3 Si1 H4 110.214
H3 Si1 H5 110.214 H4 Si1 H5 110.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability