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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-1209.173954
Energy at 298.15K-1209.176417
HF Energy-1209.022179
Nuclear repulsion energy180.231813
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/SDD
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 2301 2221 60.42      
2 A1 954 920 176.56      
3 A1 448 433 34.48      
4 A1 165 159 7.81      
5 A2 701 677 0.00      
6 B1 2325 2244 87.37      
7 B1 573 553 52.07      
8 B2 888 857 337.98      
9 B2 508 491 88.34      

Unscaled Zero Point Vibrational Energy (zpe) 4431.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4277.5 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/SDD
ABC
0.42301 0.07395 0.06444

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.816
H2 -1.242 0.000 1.616
H3 1.242 0.000 1.616
Cl4 0.000 1.793 -0.431
Cl5 0.000 -1.793 -0.431

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47751.47752.18432.1843
H21.47752.48442.99162.9916
H31.47752.48442.99162.9916
Cl42.18432.99162.99163.5862
Cl52.18432.99162.99163.5862

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 114.441 H2 Si1 Cl4 108.010
H2 Si1 Cl5 108.010 H3 Si1 Cl4 108.010
H3 Si1 Cl5 108.010 Cl4 Si1 Cl5 110.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability