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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-750.500227
Energy at 298.15K 
HF Energy-750.222146
Nuclear repulsion energy85.101580
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 MP4/cc-pVDZ
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 2271 2196        
2 A1 966 934        
3 A1 549 531        
4 E 2286 2211        
4 E 2286 2211        
5 E 961 929        
5 E 961 929        
6 E 667 644        
6 E 666 644        

Unscaled Zero Point Vibrational Energy (zpe) 5806.4 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 5614.3 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 MP4/cc-pVDZ
ABC
2.81455 0.21446 0.21446

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.003
Cl2 0.000 0.000 1.087
H3 0.000 1.407 -1.476
H4 1.219 -0.704 -1.476
H5 -1.219 -0.704 -1.476

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.09031.48471.48471.4847
Cl22.09032.92402.92402.9240
H31.48472.92402.43782.4378
H41.48472.92402.43782.4378
H51.48472.92402.43782.4378

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.563 Cl2 Si1 H4 108.563
Cl2 Si1 H5 108.563 H3 Si1 H4 110.364
H3 Si1 H5 110.364 H4 Si1 H5 110.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability