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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: CCD/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-1209.815377
Energy at 298.15K 
HF Energy-1209.262426
Nuclear repulsion energy191.580769
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/aug-cc-pV(T+d)Z
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 66.51      
2 A1 974 974 110.36      
3 A1 534 534 44.36      
4 A1 189 189 2.88      
5 A2 725 725 0.00      
6 B1 2321 2321 79.43      
7 B1 609 609 35.18      
8 B2 893 893 247.05      
9 B2 597 597 141.52      

Unscaled Zero Point Vibrational Energy (zpe) 4575.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4575.4 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/aug-cc-pV(T+d)Z
ABC
0.46872 0.08456 0.07352

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.766
H2 -1.221 0.000 1.578
H3 1.221 0.000 1.578
Cl4 0.000 1.676 -0.408
Cl5 0.000 -1.676 -0.408

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46661.46662.04632.0463
H21.46662.44302.87152.8715
H31.46662.44302.87152.8715
Cl42.04632.87152.87153.3511
Cl52.04632.87152.87153.3511

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.788 H2 Si1 Cl4 108.526
H2 Si1 Cl5 108.526 H3 Si1 Cl4 108.526
H3 Si1 Cl5 108.526 Cl4 Si1 Cl5 109.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability