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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-1209.473370
Energy at 298.15K-1209.476078
HF Energy-1209.140768
Nuclear repulsion energy191.401433
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 MP2/6-31G*
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 2370 2235 96.80      
2 A1 995 938 153.63      
3 A1 545 514 52.33      
4 A1 192 181 4.80      
5 A2 742 700 0.00      
6 B1 2388 2252 130.59      
7 B1 621 585 53.43      
8 B2 926 873 339.38      
9 B2 613 578 141.94      

Unscaled Zero Point Vibrational Energy (zpe) 4696.1 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4428.4 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 MP2/6-31G*
ABC
0.47245 0.08411 0.07328

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.763
H2 -1.230 0.000 1.579
H3 1.230 0.000 1.579
Cl4 0.000 1.680 -0.407
Cl5 0.000 -1.680 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47611.47612.04732.0473
H21.47612.45982.87742.8774
H31.47612.45982.87742.8774
Cl42.04732.87742.87743.3604
Cl52.04732.87742.87743.3604

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.866 H2 Si1 Cl4 108.415
H2 Si1 Cl5 108.415 H3 Si1 Cl4 108.415
H3 Si1 Cl5 108.415 Cl4 Si1 Cl5 110.311
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability