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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: MP2/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/cc-pVDZ
 hartrees
Energy at 0K-1209.566308
Energy at 298.15K-1209.568986
HF Energy-1209.201122
Nuclear repulsion energy189.422372
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/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 2325 2215 70.13      
2 A1 970 924 136.15      
3 A1 532 507 49.98      
4 A1 187 179 3.87      
5 A2 727 693 0.00      
6 B1 2342 2231 97.92      
7 B1 603 574 47.24      
8 B2 901 858 293.98      
9 B2 599 571 140.23      

Unscaled Zero Point Vibrational Energy (zpe) 4593.0 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 4374.8 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/cc-pVDZ
ABC
0.46118 0.08243 0.07175

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.773
H2 -1.230 0.000 1.588
H3 1.230 0.000 1.588
Cl4 0.000 1.697 -0.412
Cl5 0.000 -1.697 -0.412

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47611.47612.06982.0698
H21.47612.46092.89752.8975
H31.47612.46092.89752.8975
Cl42.06982.89752.89753.3944
Cl52.06982.89752.89753.3944

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.932 H2 Si1 Cl4 108.434
H2 Si1 Cl5 108.434 H3 Si1 Cl4 108.434
H3 Si1 Cl5 108.434 Cl4 Si1 Cl5 110.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability