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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-750.565634
Energy at 298.15K 
HF Energy-750.249683
Nuclear repulsion energy86.474007
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/6-311+G(3df,2p)
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 2321 2139 58.80      
2 A1 990 913 287.27      
3 A1 563 519 77.67      
4 E 2328 2146 107.41      
4 E 2328 2146 107.41      
5 E 996 918 66.84      
5 E 996 918 66.84      
6 E 686 632 27.40      
6 E 686 632 27.40      

Unscaled Zero Point Vibrational Energy (zpe) 5946.0 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5481.0 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 CISD/6-311+G(3df,2p)
ABC
2.87280 0.22192 0.22192

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.986
Cl2 0.000 0.000 1.068
H3 0.000 1.393 -1.452
H4 1.206 -0.697 -1.452
H5 -1.206 -0.697 -1.452

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05421.46891.46891.4689
Cl22.05422.87932.87932.8793
H31.46892.87932.41302.4130
H41.46892.87932.41302.4130
H51.46892.87932.41302.4130

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.481 Cl2 Si1 H4 108.481
Cl2 Si1 H5 108.481 H3 Si1 H4 110.443
H3 Si1 H5 110.443 H4 Si1 H5 110.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability