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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: MP3=FULL/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 MP3=FULL/3-21G*
 hartrees
Energy at 0K-746.929202
Energy at 298.15K 
HF Energy-746.669670
Nuclear repulsion energy86.529631
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 MP3=FULL/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 2347 2347 55.02      
2 A1 1003 1003 330.96      
3 A1 578 578 67.21      
4 E 2361 2361 110.17      
4 E 2361 2361 110.17      
5 E 985 985 73.45      
5 E 985 985 73.45      
6 E 696 696 38.53      
6 E 696 696 38.53      

Unscaled Zero Point Vibrational Energy (zpe) 6006.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6006.3 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 MP3=FULL/3-21G*
ABC
2.84483 0.22278 0.22278

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.982
Cl2 0.000 0.000 1.066
H3 0.000 1.400 -1.458
H4 1.212 -0.700 -1.458
H5 -1.212 -0.700 -1.458

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.04811.47861.47861.4786
Cl22.04812.88632.88632.8863
H31.47862.88632.42482.4248
H41.47862.88632.42482.4248
H51.47862.88632.42482.4248

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.775 Cl2 Si1 H4 108.775
Cl2 Si1 H5 108.775 H3 Si1 H4 110.158
H3 Si1 H5 110.158 H4 Si1 H5 110.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability