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All results from a given calculation for SiHCl3 (Trichlorosilane)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-1668.131354
Energy at 298.15K-1668.132706
Nuclear repulsion energy316.314972
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 MP2/6-31G
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 2289 2190 70.28      
2 A1 424 406 31.77      
3 A1 216 207 21.13      
4 E 763 730 179.69      
4 E 763 730 179.69      
5 E 528 505 107.47      
5 E 528 505 107.47      
6 E 150 143 5.50      
6 E 150 143 5.50      

Unscaled Zero Point Vibrational Energy (zpe) 2904.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 2778.6 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 MP2/6-31G
ABC
0.07108 0.07108 0.03811

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.541
H2 0.000 0.000 2.029
Cl3 0.000 2.053 -0.188
Cl4 1.778 -1.027 -0.188
Cl5 -1.778 -1.027 -0.188

Atom - Atom Distances (Å)
  Si1 H2 Cl3 Cl4 Cl5
Si11.48812.17892.17892.1789
H21.48813.02173.02173.0217
Cl32.17893.02173.55663.5566
Cl42.17893.02173.55663.5566
Cl52.17893.02173.55663.5566

picture of Trichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 Cl3 109.539 H2 Si1 Cl4 109.539
H2 Si1 Cl5 109.539 Cl3 Si1 Cl4 109.403
Cl3 Si1 Cl5 109.403 Cl4 Si1 Cl5 109.403
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability