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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-1210.812395
Energy at 298.15K-1210.815046
HF Energy-1210.661946
Nuclear repulsion energy189.893528
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 B2PLYP=FULL/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 2305 2200 71.39      
2 A1 964 920 131.78      
3 A1 520 496 50.66      
4 A1 187 178 3.74      
5 A2 720 687 0.00      
6 B1 2323 2217 94.17      
7 B1 601 574 46.46      
8 B2 892 851 298.17      
9 B2 580 553 146.04      

Unscaled Zero Point Vibrational Energy (zpe) 4545.7 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 4337.5 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 B2PLYP=FULL/TZVP
ABC
0.46365 0.08282 0.07210

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.772
H2 -1.229 0.000 1.579
H3 1.229 0.000 1.579
Cl4 0.000 1.693 -0.411
Cl5 0.000 -1.693 -0.411

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47021.47022.06512.0651
H21.47022.45792.88682.8868
H31.47022.45792.88682.8868
Cl42.06512.88682.88683.3864
Cl52.06512.88682.88683.3864

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.423 H2 Si1 Cl4 108.313
H2 Si1 Cl5 108.313 H3 Si1 Cl4 108.313
H3 Si1 Cl5 108.313 Cl4 Si1 Cl5 110.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability