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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: QCISD(T)=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-750.476730
Energy at 298.15K 
HF Energy-750.188944
Nuclear repulsion energy86.083973
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/6-31+G**
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 995 995        
2 ?a 984 984        
3 ?a 984 984        
4 A1 2329 2329        
4 A1 556 556        
5 E 2345 2345        
5 E 2345 2345        
6 E 679 679        
6 E 679 679        

Unscaled Zero Point Vibrational Energy (zpe) 5947.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5947.5 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/6-31+G**
ABC
2.87092 0.21958 0.21958

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

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 -1.460
H4 1.207 -0.697 -1.460
H5 -1.207 -0.697 -1.460

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06541.47031.47031.4703
Cl22.06542.89192.89192.8919
H31.47032.89192.41382.4138
H41.47032.89192.41382.4138
H51.47032.89192.41382.4138

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.585 Cl2 Si1 H4 108.585
Cl2 Si1 H5 108.585 H3 Si1 H4 110.343
H3 Si1 H5 110.343 H4 Si1 H5 110.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability