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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CISD/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-750.585287
Energy at 298.15K 
HF Energy-750.262344
Nuclear repulsion energy86.402456
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/cc-pV(T+d)Z
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 2324 2324 58.08      
2 A1 995 995 294.66      
3 A1 564 564 77.04      
4 E 2330 2330 114.93      
4 E 2330 2330 114.93      
5 E 1000 1000 72.00      
5 E 1000 1000 72.00      
6 E 688 688 29.57      
6 E 688 688 29.57      

Unscaled Zero Point Vibrational Energy (zpe) 5958.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5958.9 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/cc-pV(T+d)Z
ABC
2.87802 0.22140 0.22140

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.987
Cl2 0.000 0.000 1.069
H3 0.000 1.392 -1.453
H4 1.205 -0.696 -1.453
H5 -1.205 -0.696 -1.453

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05681.46771.46771.4677
Cl22.05682.88112.88112.8811
H31.46772.88112.41082.4108
H41.46772.88112.41082.4108
H51.46772.88112.41082.4108

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.504 Cl2 Si1 H4 108.504
Cl2 Si1 H5 108.504 H3 Si1 H4 110.421
H3 Si1 H5 110.421 H4 Si1 H5 110.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability