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All results from a given calculation for SiH3Cl (chlorosilane)

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-750.210201
Energy at 298.15K 
HF Energy-750.105852
Nuclear repulsion energy81.280928
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 2221 2110 64.83 258.15 0.02 0.03
2 A1 932 886 358.88 20.16 0.73 0.84
3 A1 467 444 46.80 24.01 0.32 0.49
4 E 2252 2140 143.78 81.12 0.75 0.86
4 E 2252 2140 143.78 81.12 0.75 0.86
5 E 942 895 83.52 37.37 0.75 0.86
5 E 942 895 83.52 37.37 0.75 0.86
6 E 628 597 29.43 25.77 0.75 0.86
6 E 628 597 29.43 25.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5632.0 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5351.0 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 MP2=FULL/6-31G
ABC
2.73187 0.19274 0.19274

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 -1.068
Cl2 0.000 0.000 1.147
H3 0.000 1.429 -1.515
H4 1.237 -0.714 -1.515
H5 -1.237 -0.714 -1.515

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.21511.49681.49681.4968
Cl22.21513.02103.02103.0210
H31.49683.02102.47442.4744
H41.49683.02102.47442.4744
H51.49683.02102.47442.4744

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.366 Cl2 Si1 H4 107.366
Cl2 Si1 H5 107.366 H3 Si1 H4 111.492
H3 Si1 H5 111.492 H4 Si1 H5 111.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability