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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCSD(T)/daug-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 CCSD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-750.636595
Energy at 298.15K 
HF Energy-750.259243
Nuclear repulsion energy85.793919
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 CCSD(T)/daug-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 959 959        
2 ?a 959 959        
3 ?a 950 950        
4 A1 2266 2266        
4 A1 548 548        
5 E 2279 2279        
5 E 2279 2279        
6 E 661 661        
6 E 661 661        

Unscaled Zero Point Vibrational Energy (zpe) 5781.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5781.1 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 CCSD(T)/daug-cc-pVTZ
ABC
2.83254 0.21833 0.21833

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.995
Cl2 0.000 0.000 1.077
H3 0.000 1.403 -1.460
H4 1.215 -0.701 -1.460
H5 -1.215 -0.701 -1.460

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.07161.47811.47811.4781
Cl22.07162.89882.89882.8988
H31.47812.89882.43012.4301
H41.47812.89882.43012.4301
H51.47812.89882.43012.4301

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.337 Cl2 Si1 H4 108.337
Cl2 Si1 H5 108.337 H3 Si1 H4 110.581
H3 Si1 H5 110.581 H4 Si1 H5 110.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability