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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-1210.832934
Energy at 298.15K-1210.835580
HF Energy-1210.832934
Nuclear repulsion energy191.023179
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 HSEh1PBE/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 2277 2187 61.22      
2 A1 950 912 124.82      
3 A1 521 500 53.20      
4 A1 191 183 4.17      
5 A2 717 689 0.00      
6 B1 2294 2203 80.35      
7 B1 595 571 44.83      
8 B2 881 846 274.79      
9 B2 580 557 152.41      

Unscaled Zero Point Vibrational Energy (zpe) 4502.6 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 4324.3 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 HSEh1PBE/6-311G**
ABC
0.46939 0.08385 0.07303

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.765
H2 -1.234 0.000 1.575
H3 1.234 0.000 1.575
Cl4 0.000 1.682 -0.408
Cl5 0.000 -1.682 -0.408

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47601.47602.05092.0509
H21.47602.46762.87832.8783
H31.47602.46762.87832.8783
Cl42.05092.87832.87833.3650
Cl52.05092.87832.87833.3650

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.420 H2 Si1 Cl4 108.292
H2 Si1 Cl5 108.292 H3 Si1 Cl4 108.292
H3 Si1 Cl5 108.292 Cl4 Si1 Cl5 110.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.681      
2 H -0.067      
3 H -0.067      
4 Cl -0.274      
5 Cl -0.274      


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 1.723 1.723
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.558 0.000 0.000
y 0.000 -43.235 0.000
z 0.000 0.000 -38.397
Traceless
 xyz
x 1.258 0.000 0.000
y 0.000 -4.257 0.000
z 0.000 0.000 2.999
Polar
3z2-r25.998
x2-y23.677
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.004 0.000 0.000
y 0.000 7.599 0.000
z 0.000 0.000 5.937


<r2> (average value of r2) Å2
<r2> 143.329
(<r2>)1/2 11.972