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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-1209.617458
Energy at 298.15K-1209.620198
HF Energy-1209.213009
Nuclear repulsion energy191.767192
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 CCD/6-311G**
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 2361 2255 74.00      
2 A1 991 947 158.01      
3 A1 537 513 54.09      
4 A1 200 191 4.92      
5 A2 760 726 0.00      
6 B1 2377 2270 96.20      
7 B1 624 596 58.37      
8 B2 933 891 343.65      
9 B2 601 574 148.75      

Unscaled Zero Point Vibrational Energy (zpe) 4692.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4481.9 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 CCD/6-311G**
ABC
0.47510 0.08433 0.07350

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.761
H2 -1.221 0.000 1.566
H3 1.221 0.000 1.566
Cl4 0.000 1.678 -0.405
Cl5 0.000 -1.678 -0.405

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46271.46272.04332.0433
H21.46272.44152.86242.8624
H31.46272.44152.86242.8624
Cl42.04332.86242.86243.3557
Cl52.04332.86242.86243.3557

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.148 H2 Si1 Cl4 108.324
H2 Si1 Cl5 108.324 H3 Si1 Cl4 108.324
H3 Si1 Cl5 108.324 Cl4 Si1 Cl5 110.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability