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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-1208.507967
Energy at 298.15K-1208.507851
HF Energy-1208.035254
Nuclear repulsion energy169.166287
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/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 533 507 87.97      
2 A1 203 193 2.16      
3 B2 530 505 208.49      

Unscaled Zero Point Vibrational Energy (zpe) 633.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 602.6 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/Def2TZVPP
ABC
0.49101 0.09352 0.07856

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.931
Cl2 0.000 1.607 -0.383
Cl3 0.000 -1.607 -0.383

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.07602.0760
Cl22.07603.2132
Cl32.07603.2132

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 101.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability