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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: CISD/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 CISD/aug-cc-pCVTZ
 hartrees
Energy at 0K-1209.740392
Energy at 298.15K 
HF Energy-1209.262438
Nuclear repulsion energy192.119130
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 CISD/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 2364 2364 70.89      
2 A1 1002 1002 119.21      
3 A1 543 543 47.09      
4 A1 193 193 3.05      
5 A2 743 743 0.00      
6 B1 2373 2373 86.17      
7 B1 623 623 38.28      
8 B2 917 917 261.76      
9 B2 605 605 148.76      

Unscaled Zero Point Vibrational Energy (zpe) 4681.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4681.2 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 CISD/aug-cc-pCVTZ
ABC
0.47137 0.08502 0.07391

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.764
H2 -1.215 0.000 1.573
H3 1.215 0.000 1.573
Cl4 0.000 1.671 -0.407
Cl5 0.000 -1.671 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.45961.45962.04092.0409
H21.45962.43042.86202.8620
H31.45962.43042.86202.8620
Cl42.04092.86202.86203.3421
Cl52.04092.86202.86203.3421

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.718 H2 Si1 Cl4 108.546
H2 Si1 Cl5 108.546 H3 Si1 Cl4 108.546
H3 Si1 Cl5 108.546 Cl4 Si1 Cl5 109.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability