return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiHCl3 (Trichlorosilane)

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-1668.729331
Energy at 298.15K-1668.731114
Nuclear repulsion energy338.371396
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 2391 2281 69.63      
2 A1 503 480 35.73      
3 A1 263 251 14.16      
4 E 848 809 191.94      
4 E 848 809 191.94      
5 E 613 585 160.35      
5 E 613 585 160.35      
6 E 187 179 3.32      
6 E 187 179 3.32      

Unscaled Zero Point Vibrational Energy (zpe) 3227.2 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3079.0 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
0.08140 0.08140 0.04361

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 0.495
H2 0.000 0.000 1.952
Cl3 0.000 1.919 -0.174
Cl4 1.662 -0.960 -0.174
Cl5 -1.662 -0.960 -0.174

Atom - Atom Distances (Å)
  Si1 H2 Cl3 Cl4 Cl5
Si11.45692.03282.03282.0328
H21.45692.86442.86442.8644
Cl32.03282.86443.32463.3246
Cl42.03282.86443.32463.3246
Cl52.03282.86443.32463.3246

picture of Trichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 Cl3 109.223 H2 Si1 Cl4 109.223
H2 Si1 Cl5 109.223 Cl3 Si1 Cl4 109.718
Cl3 Si1 Cl5 109.718 Cl4 Si1 Cl5 109.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability