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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-1209.619720
Energy at 298.15K-1209.622397
HF Energy-1209.201115
Nuclear repulsion energy189.366534
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 MP3=FULL/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 2328 2189 68.64      
2 A1 965 908 133.75      
3 A1 531 499 49.67      
4 A1 188 177 3.97      
5 A2 728 685 0.00      
6 B1 2345 2205 96.66      
7 B1 602 566 48.06      
8 B2 899 845 289.92      
9 B2 599 563 138.93      

Unscaled Zero Point Vibrational Energy (zpe) 4592.8 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 4318.6 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 MP3=FULL/cc-pVDZ
ABC
0.46177 0.08232 0.07168

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.772
H2 -1.229 0.000 1.589
H3 1.229 0.000 1.589
Cl4 0.000 1.698 -0.411
Cl5 0.000 -1.698 -0.411

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47601.47602.07022.0702
H21.47602.45852.89812.8981
H31.47602.45852.89812.8981
Cl42.07022.89812.89813.3968
Cl52.07022.89812.89813.3968

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.775 H2 Si1 Cl4 108.453
H2 Si1 Cl5 108.453 H3 Si1 Cl4 108.453
H3 Si1 Cl5 108.453 Cl4 Si1 Cl5 110.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability