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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-750.510069
Energy at 298.15K 
HF Energy-750.233803
Nuclear repulsion energy86.223714
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/6-311G**
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 2325 2219 56.60      
2 A1 1000 954 362.41      
3 A1 553 528 75.47      
4 E 2337 2229 114.34      
4 E 2337 2229 114.34      
5 E 987 942 87.52      
5 E 987 942 87.52      
6 E 695 663 37.82      
6 E 695 663 37.82      

Unscaled Zero Point Vibrational Energy (zpe) 5957.8 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 5684.3 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/6-311G**
ABC
2.86079 0.22049 0.22049

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.990
Cl2 0.000 0.000 1.072
H3 0.000 1.396 -1.450
H4 1.209 -0.698 -1.450
H5 -1.209 -0.698 -1.450

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06181.46991.46991.4699
Cl22.06182.88252.88252.8825
H31.46992.88252.41802.4180
H41.46992.88252.41802.4180
H51.46992.88252.41802.4180

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.241 Cl2 Si1 H4 108.241
Cl2 Si1 H5 108.241 H3 Si1 H4 110.673
H3 Si1 H5 110.673 H4 Si1 H5 110.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability