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All results from a given calculation for SiHCl3 (Trichlorosilane)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-48.676624
Energy at 298.15K-48.678068
HF Energy-48.530021
Nuclear repulsion energy47.956406
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 MP2/LANL2DZ
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 2366 2278 49.27      
2 A1 434 418 32.02      
3 A1 224 216 22.39      
4 E 804 774 174.19      
4 E 804 774 174.19      
5 E 541 521 100.54      
5 E 541 521 100.54      
6 E 159 153 6.11      
6 E 159 153 6.11      

Unscaled Zero Point Vibrational Energy (zpe) 3016.0 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2904.7 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 MP2/LANL2DZ
ABC
0.07284 0.07284 0.03905

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.534
H2 0.000 0.000 2.002
Cl3 0.000 2.029 -0.186
Cl4 1.757 -1.014 -0.186
Cl5 -1.757 -1.014 -0.186

Atom - Atom Distances (Å)
  Si1 H2 Cl3 Cl4 Cl5
Si11.46772.15262.15262.1526
H21.46772.98372.98372.9837
Cl32.15262.98373.51353.5135
Cl42.15262.98373.51353.5135
Cl52.15262.98373.51353.5135

picture of Trichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 Cl3 109.551 H2 Si1 Cl4 109.551
H2 Si1 Cl5 109.551 Cl3 Si1 Cl4 109.392
Cl3 Si1 Cl5 109.392 Cl4 Si1 Cl5 109.392
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability