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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-750.475989
Energy at 298.15K 
HF Energy-750.233778
Nuclear repulsion energy86.380050
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 MP2/6-311G**
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 2352 2234 58.30 260.24 0.02 0.04
2 A1 1011 960 375.85 20.65 0.66 0.80
3 A1 558 530 79.71 9.59 0.33 0.49
4 E 2363 2245 117.59 80.73 0.75 0.86
4 E 2363 2245 117.59 80.73 0.75 0.86
5 E 999 950 90.66 23.50 0.75 0.86
5 E 999 950 90.66 23.50 0.75 0.86
6 E 701 666 38.35 16.95 0.75 0.86
6 E 701 666 38.35 16.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6023.4 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5723.4 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 MP2/6-311G**
ABC
2.86476 0.22138 0.22138

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.988
Cl2 0.000 0.000 1.069
H3 0.000 1.395 -1.447
H4 1.208 -0.698 -1.447
H5 -1.208 -0.698 -1.447

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05761.46851.46851.4685
Cl22.05762.87712.87712.8771
H31.46852.87712.41642.4164
H41.46852.87712.41642.4164
H51.46852.87712.41642.4164

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.195 Cl2 Si1 H4 108.195
Cl2 Si1 H5 108.195 H3 Si1 H4 110.717
H3 Si1 H5 110.717 H4 Si1 H5 110.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability