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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-1208.351306
Energy at 298.15K-1208.351178
HF Energy-1208.007203
Nuclear repulsion energy166.527104
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/cc-pVDZ
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 526 501 93.77      
2 A1 200 190 2.50      
3 B2 525 500 216.92      

Unscaled Zero Point Vibrational Energy (zpe) 625.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 595.8 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/cc-pVDZ
ABC
0.47545 0.09065 0.07614

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.944
Cl2 0.000 1.631 -0.389
Cl3 0.000 -1.631 -0.389

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.10552.1055
Cl22.10553.2612
Cl32.10553.2612

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 101.510
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability