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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CISD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-750.572100
Energy at 298.15K 
HF Energy-750.248416
Nuclear repulsion energy86.479947
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/Def2TZVPP
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 2331 2331 58.60      
2 A1 995 995 295.68      
3 A1 565 565 77.04      
4 E 2337 2337 115.08      
4 E 2337 2337 115.08      
5 E 1000 1000 71.69      
5 E 1000 1000 71.69      
6 E 689 689 30.05      
6 E 689 689 30.05      

Unscaled Zero Point Vibrational Energy (zpe) 5970.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5970.7 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/Def2TZVPP
ABC
2.87890 0.22186 0.22186

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

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 1.392 -1.452
H4 1.205 -0.696 -1.452
H5 -1.205 -0.696 -1.452

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05451.46751.46751.4675
Cl22.05452.87882.87882.8788
H31.46752.87882.41042.4104
H41.46752.87882.41042.4104
H51.46752.87882.41042.4104

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.497 Cl2 Si1 H4 108.497
Cl2 Si1 H5 108.497 H3 Si1 H4 110.427
H3 Si1 H5 110.427 H4 Si1 H5 110.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability