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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-750.776465
Energy at 298.15K 
HF Energy-750.267639
Nuclear repulsion energy86.566950
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)=FULL/cc-pVQZ
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 2351 2270        
2 ?a 2351 2270        
3 ?a 2345 2264        
4 ?a 979 945        
4 ?a 978 945        
5 ?a 970 937        
5 A1 555 536        
6 E 677 654        
6 E 677 654        

Unscaled Zero Point Vibrational Energy (zpe) 5941.4 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 5737.0 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 CCSD(T)=FULL/cc-pVQZ
ABC
2.89589 0.22212 0.22212

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.986
Cl2 0.000 0.000 1.068
H3 0.000 1.388 -1.448
H4 1.202 -0.694 -1.448
H5 -1.202 -0.694 -1.448

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05391.46261.46261.4626
Cl22.05392.87352.87352.8735
H31.46262.87352.40332.4033
H41.46262.87352.40332.4033
H51.46262.87352.40332.4033

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.428 Cl2 Si1 H4 108.428
Cl2 Si1 H5 108.428 H3 Si1 H4 110.494
H3 Si1 H5 110.494 H4 Si1 H5 110.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability