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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CISD/daug-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 CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-750.493390
Energy at 298.15K 
HF Energy-750.226883
Nuclear repulsion energy84.934827
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/daug-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 2296 2296 55.61      
2 A1 964 964 281.00      
3 A1 536 536 75.52      
4 E 2308 2308 100.72      
4 E 2308 2308 100.72      
5 E 973 973 65.99      
5 E 973 973 65.99      
6 E 671 671 25.36      
6 E 671 671 25.36      

Unscaled Zero Point Vibrational Energy (zpe) 5849.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5849.0 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/daug-cc-pVDZ
ABC
2.81142 0.21332 0.21332

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.009
Cl2 0.000 0.000 1.089
H3 0.000 1.408 -1.465
H4 1.220 -0.704 -1.465
H5 -1.220 -0.704 -1.465

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.09841.48041.48041.4804
Cl22.09842.91742.91742.9174
H31.48042.91742.43922.4392
H41.48042.91742.43922.4392
H51.48042.91742.43922.4392

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.964 Cl2 Si1 H4 107.964
Cl2 Si1 H5 107.964 H3 Si1 H4 110.935
H3 Si1 H5 110.935 H4 Si1 H5 110.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability