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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1209.602226
Energy at 298.15K-1209.604853
HF Energy-1209.208052
Nuclear repulsion energy188.480631
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/aug-cc-pVDZ
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 2315 2220 59.77      
2 A1 953 914 115.95      
3 A1 517 496 43.05      
4 A1 180 173 3.11      
5 A2 710 681 0.00      
6 B1 2336 2240 70.52      
7 B1 596 572 32.54      
8 B2 873 837 243.89      
9 B2 576 553 142.66      

Unscaled Zero Point Vibrational Energy (zpe) 4528.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4342.5 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/aug-cc-pVDZ
ABC
0.45144 0.08194 0.07116

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.784
H2 -1.238 0.000 1.590
H3 1.238 0.000 1.590
Cl4 0.000 1.702 -0.416
Cl5 0.000 -1.702 -0.416

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47671.47672.08292.0829
H21.47672.47512.90742.9074
H31.47672.47512.90742.9074
Cl42.08292.90742.90743.4044
Cl52.08292.90742.90743.4044

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.869 H2 Si1 Cl4 108.326
H2 Si1 Cl5 108.326 H3 Si1 Cl4 108.326
H3 Si1 Cl5 108.326 Cl4 Si1 Cl5 109.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability