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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: PBEPBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-1210.679331
Energy at 298.15K-1210.681888
HF Energy-1210.679331
Nuclear repulsion energy189.406178
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 PBEPBE/6-311G**
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 2204 2184 58.46      
2 A1 915 906 111.76      
3 A1 499 495 47.42      
4 A1 183 181 3.47      
5 A2 687 681 0.00      
6 B1 2224 2204 78.61      
7 B1 571 566 37.03      
8 B2 845 837 250.13      
9 B2 557 552 143.04      

Unscaled Zero Point Vibrational Energy (zpe) 4342.5 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 4302.9 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 PBEPBE/6-311G**
ABC
0.46463 0.08222 0.07171

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.769
H2 -1.244 0.000 1.584
H3 1.244 0.000 1.584
Cl4 0.000 1.699 -0.410
Cl5 0.000 -1.699 -0.410

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.48731.48732.06772.0677
H21.48732.48712.90002.9000
H31.48732.48712.90002.9000
Cl42.06772.90002.90003.3984
Cl52.06772.90002.90003.3984

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.466 H2 Si1 Cl4 108.214
H2 Si1 Cl5 108.214 H3 Si1 Cl4 108.214
H3 Si1 Cl5 108.214 Cl4 Si1 Cl5 110.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.601      
2 H -0.048      
3 H -0.048      
4 Cl -0.253      
5 Cl -0.253      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.656 1.656
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.716 0.000 0.000
y 0.000 -43.179 0.000
z 0.000 0.000 -38.520
Traceless
 xyz
x 1.133 0.000 0.000
y 0.000 -4.061 0.000
z 0.000 0.000 2.928
Polar
3z2-r25.856
x2-y23.463
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.216 0.000 0.000
y 0.000 8.116 0.000
z 0.000 0.000 6.216


<r2> (average value of r2) Å2
<r2> 145.532
(<r2>)1/2 12.064