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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-1210.747745
Energy at 298.15K-1210.742562
HF Energy-1209.140934
Nuclear repulsion energy191.230989
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 HF/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 2468 2326 114.27      
2 A1 1046 986 187.10      
3 A1 553 521 64.88      
4 A1 201 189 6.05      
5 A2 782 737 0.00      
6 B1 2479 2336 163.21      
7 B1 648 611 69.45      
8 B2 971 915 384.15      
9 B2 617 582 171.60      

Unscaled Zero Point Vibrational Energy (zpe) 4882.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4600.5 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
0.47336 0.08430 0.07345

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.762
H2 -1.230 0.000 1.578
H3 1.230 0.000 1.578
Cl4 0.000 1.679 -0.407
Cl5 0.000 -1.679 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47571.47572.04552.0455
H21.47572.45932.87552.8755
H31.47572.45932.87552.8755
Cl42.04552.87552.87553.3572
Cl52.04552.87552.87553.3572

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.911 H2 Si1 Cl4 108.432
H2 Si1 Cl5 108.432 H3 Si1 Cl4 108.432
H3 Si1 Cl5 108.432 Cl4 Si1 Cl5 110.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability