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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-1209.638929
Energy at 298.15K-1209.641599
HF Energy-1209.214325
Nuclear repulsion energy190.045320
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 QCISD(T)/TZVP
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 2313 2227        
2 A1 956 921        
3 A1 527 507        
4 A1 189 182        
5 A2 726 699        
6 B1 2330 2245        
7 B1 604 581        
8 B2 896 863        
9 B2 591 570        

Unscaled Zero Point Vibrational Energy (zpe) 4565.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 4397.6 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 QCISD(T)/TZVP
ABC
0.46600 0.08284 0.07216

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.769
H2 -1.227 0.000 1.578
H3 1.227 0.000 1.578
Cl4 0.000 1.693 -0.410
Cl5 0.000 -1.693 -0.410

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46981.46982.06292.0629
H21.46982.45432.88492.8849
H31.46982.45432.88492.8849
Cl42.06292.88492.88493.3861
Cl52.06292.88492.88493.3861

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.218 H2 Si1 Cl4 108.327
H2 Si1 Cl5 108.327 H3 Si1 Cl4 108.327
H3 Si1 Cl5 108.327 Cl4 Si1 Cl5 110.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability