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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.128665
Nuclear repulsion energy30.303656
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 AM1
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 2208 2106 0.03      
2 A1 812 774 70.88      
3 A1 412 393 35.04      
4 A1 155 148 8.53      
5 A2 636 606 0.00      
6 B1 2214 2111 1.91      
7 B1 477 455 71.05      
8 B2 740 706 182.27      
9 B2 445 424 108.46      

Unscaled Zero Point Vibrational Energy (zpe) 4049.9 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3861.6 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 AM1
ABC
0.45960 0.08367 0.07252

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.746
H2 -1.190 0.000 1.593
H3 1.190 0.000 1.593
Cl4 0.000 1.685 -0.441
Cl5 0.000 -1.685 -0.441

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46101.46102.06122.0612
H21.46102.38042.89742.8974
H31.46102.38042.89742.8974
Cl42.06122.89742.89743.3705
Cl52.06122.89742.89743.3705

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 109.102 H2 Si1 Cl4 109.509
H2 Si1 Cl5 109.509 H3 Si1 Cl4 109.509
H3 Si1 Cl5 109.509 Cl4 Si1 Cl5 109.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability