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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-1209.548787
Energy at 298.15K-1209.551459
HF Energy-1209.140583
Nuclear repulsion energy190.940688
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 CCSD(T)=FULL/6-31G*
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 2309 2241        
2 A1 970 941        
3 A1 538 522        
4 A1 190 184        
5 A2 727 706        
6 B1 2327 2259        
7 B1 609 592        
8 B2 904 877        
9 B2 607 589        

Unscaled Zero Point Vibrational Energy (zpe) 4589.9 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 4455.5 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 CCSD(T)=FULL/6-31G*
ABC
0.47074 0.08369 0.07294

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.762
H2 -1.232 0.000 1.585
H3 1.232 0.000 1.585
Cl4 0.000 1.684 -0.407
Cl5 0.000 -1.684 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.48131.48132.05032.0503
H21.48132.46432.88472.8847
H31.48132.46432.88472.8847
Cl42.05032.88472.88473.3684
Cl52.05032.88472.88473.3684

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.566 H2 Si1 Cl4 108.456
H2 Si1 Cl5 108.456 H3 Si1 Cl4 108.456
H3 Si1 Cl5 108.456 Cl4 Si1 Cl5 110.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability