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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-1210.167212
Energy at 298.15K 
HF Energy-1209.262421
Nuclear repulsion energy192.148324
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 CCSD(T)=FULL/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 2294 2294 0.00      
2 A1 963 963 0.00      
3 A1 536 536 0.00      
4 A1 187 187 0.00      
5 A2 721 721 0.00      
6 B1 2306 2306 0.00      
7 B1 600 600 0.00      
8 B2 880 880 0.00      
9 B2 601 601 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4543.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4543.0 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 CCSD(T)=FULL/aug-cc-pCVTZ
ABC
0.47202 0.08503 0.07394

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.763
H2 -1.218 0.000 1.576
H3 1.218 0.000 1.576
Cl4 0.000 1.671 -0.407
Cl5 0.000 -1.671 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46401.46402.03992.0399
H21.46402.43502.86472.8647
H31.46402.43502.86472.8647
Cl42.03992.86472.86473.3419
Cl52.03992.86472.86473.3419

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.538 H2 Si1 Cl4 108.573
H2 Si1 Cl5 108.573 H3 Si1 Cl4 108.573
H3 Si1 Cl5 108.573 Cl4 Si1 Cl5 109.999
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability