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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: MP4/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/aug-cc-pCVTZ
 hartrees
Energy at 0K-1209.840252
Energy at 298.15K 
HF Energy-1209.262399
Nuclear repulsion energy191.302779
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 MP4/aug-cc-pCVTZ
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 2297 2297 0.00      
2 A1 966 966 0.00      
3 A1 529 529 0.00      
4 A1 186 186 0.00      
5 A2 715 715 0.00      
6 B1 2310 2310 0.00      
7 B1 600 600 0.00      
8 B2 881 881 0.00      
9 B2 592 592 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4538.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4538.3 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 MP4/aug-cc-pCVTZ
ABC
0.46693 0.08434 0.07330

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.768
H2 -1.222 0.000 1.582
H3 1.222 0.000 1.582
Cl4 0.000 1.678 -0.409
Cl5 0.000 -1.678 -0.409

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46821.46822.04952.0495
H21.46822.44392.87612.8761
H31.46822.44392.87612.8761
Cl42.04952.87612.87613.3556
Cl52.04952.87612.87613.3556

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.671 H2 Si1 Cl4 108.564
H2 Si1 Cl5 108.564 H3 Si1 Cl4 108.564
H3 Si1 Cl5 108.564 Cl4 Si1 Cl5 109.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability