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All results from a given calculation for SiHCl3 (Trichlorosilane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-1668.607262
Energy at 298.15K-1668.609029
HF Energy-1668.097303
Nuclear repulsion energy338.597051
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=FULL/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 2421 2262 95.59      
2 A1 511 478 35.13      
3 A1 262 244 13.66      
4 E 852 796 197.67      
4 E 852 796 197.67      
5 E 629 587 155.68      
5 E 629 587 155.68      
6 E 180 168 3.38      
6 E 180 168 3.38      

Unscaled Zero Point Vibrational Energy (zpe) 3257.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3043.6 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=FULL/6-31G**
ABC
0.08151 0.08151 0.04368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.495
H2 0.000 0.000 1.954
Cl3 0.000 1.918 -0.174
Cl4 1.661 -0.959 -0.174
Cl5 -1.661 -0.959 -0.174

Atom - Atom Distances (Å)
  Si1 H2 Cl3 Cl4 Cl5
Si11.45882.03152.03152.0315
H21.45882.86502.86502.8650
Cl32.03152.86503.32203.3220
Cl42.03152.86503.32203.3220
Cl52.03152.86503.32203.3220

picture of Trichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 Cl3 109.243 H2 Si1 Cl4 109.243
H2 Si1 Cl5 109.243 Cl3 Si1 Cl4 109.698
Cl3 Si1 Cl5 109.698 Cl4 Si1 Cl5 109.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability