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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1203.931193
Energy at 298.15K-1203.933937
HF Energy-1203.555312
Nuclear repulsion energy192.137284
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/3-21G*
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 2353 2251 72.61      
2 A1 988 945 139.76      
3 A1 554 530 50.96      
4 A1 198 189 5.32      
5 A2 758 725 0.00      
6 B1 2368 2265 99.01      
7 B1 621 594 55.97      
8 B2 929 889 322.46      
9 B2 625 598 131.54      

Unscaled Zero Point Vibrational Energy (zpe) 4696.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4492.6 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/3-21G*
ABC
0.47844 0.08463 0.07382

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.755
H2 -1.227 0.000 1.576
H3 1.227 0.000 1.576
Cl4 0.000 1.675 -0.404
Cl5 0.000 -1.675 -0.404

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47621.47622.03662.0366
H21.47622.45432.86862.8686
H31.47622.45432.86862.8686
Cl42.03662.86862.86863.3495
Cl52.03662.86862.86863.3495

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.460 H2 Si1 Cl4 108.438
H2 Si1 Cl5 108.438 H3 Si1 Cl4 108.438
H3 Si1 Cl5 108.438 Cl4 Si1 Cl5 110.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability