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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: CCSD=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=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-1210.139155
Energy at 298.15K 
HF Energy-1209.262399
Nuclear repulsion energy192.382186
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=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 2309 2309 65.82      
2 A1 972 972 109.18      
3 A1 541 541 43.34      
4 A1 190 190 2.89      
5 A2 730 730 0.00      
6 B1 2320 2320 79.65      
7 B1 608 608 34.63      
8 B2 891 891 246.38      
9 B2 606 606 137.77      

Unscaled Zero Point Vibrational Energy (zpe) 4582.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4582.2 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 CCSD=FULL/aug-cc-pCVTZ
ABC
0.47359 0.08521 0.07411

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.762
H2 -1.217 0.000 1.573
H3 1.217 0.000 1.573
Cl4 0.000 1.669 -0.406
Cl5 0.000 -1.669 -0.406

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46211.46212.03732.0373
H21.46212.43342.86052.8605
H31.46212.43342.86052.8605
Cl42.03732.86052.86053.3383
Cl52.03732.86052.86053.3383

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.637 H2 Si1 Cl4 108.540
H2 Si1 Cl5 108.540 H3 Si1 Cl4 108.540
H3 Si1 Cl5 108.540 Cl4 Si1 Cl5 110.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability