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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: MP3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/Def2TZVPP
 hartrees
Energy at 0K-750.604466
Energy at 298.15K 
HF Energy-750.248411
Nuclear repulsion energy86.380870
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 MP3/Def2TZVPP
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 2305 2305 55.90      
2 A1 978 978 283.43      
3 A1 562 562 73.33      
4 E 2315 2315 107.17      
4 E 2315 2315 107.17      
5 E 982 982 67.28      
5 E 982 982 67.28      
6 E 679 679 28.88      
6 E 679 679 28.88      

Unscaled Zero Point Vibrational Energy (zpe) 5897.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5897.2 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 MP3/Def2TZVPP
ABC
2.86760 0.22145 0.22145

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.987
Cl2 0.000 0.000 1.069
H3 0.000 1.394 -1.455
H4 1.208 -0.697 -1.455
H5 -1.208 -0.697 -1.455

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05611.47081.47081.4708
Cl22.05612.88362.88362.8836
H31.47082.88362.41522.4152
H41.47082.88362.41522.4152
H51.47082.88362.41522.4152

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.553 Cl2 Si1 H4 108.553
Cl2 Si1 H5 108.553 H3 Si1 H4 110.374
H3 Si1 H5 110.374 H4 Si1 H5 110.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability