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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: QCISD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-1209.806024
Energy at 298.15K-1209.808722
HF Energy-1209.261144
Nuclear repulsion energy191.504874
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 QCISD/cc-pV(T+d)Z
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 2306 2202 69.43      
2 A1 980 935 116.57      
3 A1 535 511 45.72      
4 A1 190 182 2.93      
5 A2 731 698 0.00      
6 B1 2318 2213 90.38      
7 B1 611 583 39.61      
8 B2 899 858 255.34      
9 B2 600 573 139.83      

Unscaled Zero Point Vibrational Energy (zpe) 4585.4 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 4377.7 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 QCISD/cc-pV(T+d)Z
ABC
0.47161 0.08427 0.07336

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.763
H2 -1.220 0.000 1.578
H3 1.220 0.000 1.578
Cl4 0.000 1.679 -0.407
Cl5 0.000 -1.679 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46701.46702.04622.0462
H21.46702.43972.87162.8716
H31.46702.43972.87162.8716
Cl42.04622.87162.87163.3571
Cl52.04622.87162.87163.3571

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.518 H2 Si1 Cl4 108.521
H2 Si1 Cl5 108.521 H3 Si1 Cl4 108.521
H3 Si1 Cl5 108.521 Cl4 Si1 Cl5 110.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability