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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-750.450962
Energy at 298.15K 
HF Energy-750.187704
Nuclear repulsion energy86.051553
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)/6-31G**
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 997 945        
2 ?a 985 935        
3 ?a 985 934        
4 A1 2316 2197        
4 A1 562 533        
5 E 2332 2212        
5 E 2332 2212        
6 E 679 644        
6 E 679 644        

Unscaled Zero Point Vibrational Energy (zpe) 5933.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5628.1 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)/6-31G**
ABC
2.86734 0.21947 0.21947

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.991
Cl2 0.000 0.000 1.074
H3 0.000 1.394 -1.463
H4 1.208 -0.697 -1.463
H5 -1.208 -0.697 -1.463

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06541.47221.47221.4722
Cl22.06542.89532.89532.8953
H31.47222.89532.41532.4153
H41.47222.89532.41532.4153
H51.47222.89532.41532.4153

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.699 Cl2 Si1 H4 108.699
Cl2 Si1 H5 108.699 H3 Si1 H4 110.232
H3 Si1 H5 110.232 H4 Si1 H5 110.232
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability