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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCSD/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 CCSD/daug-cc-pVDZ
 hartrees
Energy at 0K-750.520167
Energy at 298.15K 
HF Energy-750.226798
Nuclear repulsion energy84.702130
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/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 2254 2254 53.64      
2 A1 943 943 267.45      
3 A1 529 529 71.54      
4 E 2270 2270 94.57      
4 E 2270 2270 94.57      
5 E 951 951 61.68      
5 E 951 951 61.68      
6 E 658 658 23.86      
6 E 658 658 23.86      

Unscaled Zero Point Vibrational Energy (zpe) 5742.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5742.1 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/daug-cc-pVDZ
ABC
2.79348 0.21220 0.21220

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.011
Cl2 0.000 0.000 1.092
H3 0.000 1.413 -1.470
H4 1.223 -0.706 -1.470
H5 -1.223 -0.706 -1.470

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.10371.48541.48541.4854
Cl22.10372.92612.92612.9261
H31.48542.92612.44702.4470
H41.48542.92612.44702.4470
H51.48542.92612.44702.4470

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.989 Cl2 Si1 H4 107.989
Cl2 Si1 H5 107.989 H3 Si1 H4 110.911
H3 Si1 H5 110.911 H4 Si1 H5 110.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability