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All results from a given calculation for SiHCl3 (Trichlorosilane)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-1668.601354
Energy at 298.15K-1668.603082
HF Energy-1668.095742
Nuclear repulsion energy337.218152
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2359 2247 88.38      
2 A1 507 483 35.19      
3 A1 260 248 13.89      
4 E 833 793 180.66      
4 E 833 793 180.68      
5 E 622 592 148.50      
5 E 622 592 148.50      
6 E 178 170 3.51      
6 E 178 170 3.51      

Unscaled Zero Point Vibrational Energy (zpe) 3195.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3043.3 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/6-31G*
ABC
0.08088 0.08088 0.04338

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.502
H2 0.000 0.000 1.977
Cl3 0.000 1.927 -0.177
Cl4 1.669 -0.964 -0.177
Cl5 -1.669 -0.964 -0.177

Atom - Atom Distances (Å)
  Si1 H2 Cl3 Cl4 Cl5
Si11.47492.04322.04322.0432
H21.47492.88992.88992.8899
Cl32.04322.88993.33813.3381
Cl42.04322.88993.33813.3381
Cl52.04322.88993.33813.3381

picture of Trichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 Cl3 109.395 H2 Si1 Cl4 109.395
H2 Si1 Cl5 109.395 Cl3 Si1 Cl4 109.547
Cl3 Si1 Cl5 109.547 Cl4 Si1 Cl5 109.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability