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All results from a given calculation for SiHCl3 (Trichlorosilane)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-1668.532174
Energy at 298.15K-1668.533955
HF Energy-1668.095865
Nuclear repulsion energy338.090630
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 CISD/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 2433 2253 96.81      
2 A1 516 478 38.67      
3 A1 265 245 15.48      
4 E 858 794 192.63      
4 E 858 794 192.63      
5 E 632 585 163.27      
5 E 632 585 163.27      
6 E 183 169 3.80      
6 E 183 169 3.80      

Unscaled Zero Point Vibrational Energy (zpe) 3279.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3036.6 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 CISD/6-31G*
ABC
0.08129 0.08129 0.04359

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.499
H2 0.000 0.000 1.964
Cl3 0.000 1.920 -0.175
Cl4 1.663 -0.960 -0.175
Cl5 -1.663 -0.960 -0.175

Atom - Atom Distances (Å)
  Si1 H2 Cl3 Cl4 Cl5
Si11.46502.03492.03492.0349
H21.46502.87452.87452.8745
Cl32.03492.87453.32543.3254
Cl42.03492.87453.32543.3254
Cl52.03492.87453.32543.3254

picture of Trichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 Cl3 109.350 H2 Si1 Cl4 109.350
H2 Si1 Cl5 109.350 Cl3 Si1 Cl4 109.592
Cl3 Si1 Cl5 109.592 Cl4 Si1 Cl5 109.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability