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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-750.472768
Energy at 298.15K 
HF Energy-750.226768
Nuclear repulsion energy86.052809
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/6-311G*
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 2259 2158 51.55      
2 A1 975 931 329.18      
3 A1 553 528 77.07      
4 E 2272 2170 102.06      
4 E 2272 2170 102.06      
5 E 965 922 75.10      
5 E 965 922 75.10      
6 E 687 656 34.63      
6 E 687 656 34.63      

Unscaled Zero Point Vibrational Energy (zpe) 5816.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5555.4 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/6-311G*
ABC
2.82157 0.22004 0.22004

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.991
Cl2 0.000 0.000 1.072
H3 0.000 1.406 -1.453
H4 1.217 -0.703 -1.453
H5 -1.217 -0.703 -1.453

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06331.47961.47961.4796
Cl22.06332.88992.88992.8899
H31.47962.88992.43482.4348
H41.47962.88992.43482.4348
H51.47962.88992.43482.4348

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.182 Cl2 Si1 H4 108.182
Cl2 Si1 H5 108.182 H3 Si1 H4 110.729
H3 Si1 H5 110.729 H4 Si1 H5 110.729
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability