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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-1209.846791
Energy at 298.15K-1209.841664
HF Energy-1209.140934
Nuclear repulsion energy191.230989
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 CBS-Q
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 2470 2470 114.24      
2 A1 1046 1046 187.13      
3 A1 553 553 64.89      
4 A1 201 201 6.05      
5 A2 781 781 0.00      
6 B1 2481 2481 163.14      
7 B1 647 647 69.44      
8 B2 970 970 384.23      
9 B2 617 617 171.61      

Unscaled Zero Point Vibrational Energy (zpe) 4883.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4883.2 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 CBS-Q
ABC
0.47298 0.08412 0.07330

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.765
H2 -1.217 0.000 1.572
H3 1.217 0.000 1.572
Cl4 0.000 1.682 -0.408
Cl5 0.000 -1.682 -0.408

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46001.46002.05042.0504
H21.46002.43372.86862.8686
H31.46002.43372.86862.8686
Cl42.05042.86862.86863.3632
Cl52.05042.86862.86863.3632

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.911 H2 Si1 Cl4 108.432
H2 Si1 Cl5 108.432 H3 Si1 Cl4 108.432
H3 Si1 Cl5 108.432 Cl4 Si1 Cl5 110.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability