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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: QCISD(T)=FULL/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(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-750.720410
Energy at 298.15K 
HF Energy-750.258141
Nuclear repulsion energy86.137090
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(T)=FULL/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 ?a 974 932        
2 ?a 974 932        
3 ?a 964 922        
4 A1 2278 2179        
4 A1 561 536        
5 E 2292 2193        
5 E 2292 2193        
6 E 670 641        
6 E 670 641        

Unscaled Zero Point Vibrational Energy (zpe) 5837.1 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 5585.5 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(T)=FULL/cc-pVTZ
ABC
2.85693 0.22013 0.22013

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.990
Cl2 0.000 0.000 1.073
H3 0.000 1.397 -1.460
H4 1.210 -0.698 -1.460
H5 -1.210 -0.698 -1.460

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06231.47391.47391.4739
Cl22.06232.89212.89212.8921
H31.47392.89212.41972.4197
H41.47392.89212.41972.4197
H51.47392.89212.41972.4197

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.596 Cl2 Si1 H4 108.596
Cl2 Si1 H5 108.596 H3 Si1 H4 110.332
H3 Si1 H5 110.332 H4 Si1 H5 110.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability