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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: QCISD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-750.621964
Energy at 298.15K 
HF Energy-750.259025
Nuclear repulsion energy85.881356
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 QCISD/aug-cc-pVTZ
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 2277 2192 56.39      
2 A1 960 924 265.38      
3 A1 551 530 70.55      
4 E 2288 2202 99.29      
4 E 2288 2202 99.29      
5 E 967 931 60.73      
5 E 967 931 60.73      
6 E 667 642 24.82      
6 E 667 642 24.82      

Unscaled Zero Point Vibrational Energy (zpe) 5816.7 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 5598.0 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 QCISD/aug-cc-pVTZ
ABC
2.83932 0.21876 0.21876

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.994
Cl2 0.000 0.000 1.076
H3 0.000 1.401 -1.459
H4 1.214 -0.701 -1.459
H5 -1.214 -0.701 -1.459

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06961.47651.47651.4765
Cl22.06962.89622.89622.8962
H31.47652.89622.42722.4272
H41.47652.89622.42722.4272
H51.47652.89622.42722.4272

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.359 Cl2 Si1 H4 108.359
Cl2 Si1 H5 108.359 H3 Si1 H4 110.560
H3 Si1 H5 110.560 H4 Si1 H5 110.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability