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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: M06-2X/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-1211.085048
Energy at 298.15K-1211.087704
HF Energy-1211.085048
Nuclear repulsion energy191.615019
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 M06-2X/6-31G(2df,p)
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 2280 2172 61.75      
2 A1 966 920 109.45      
3 A1 533 508 46.69      
4 A1 179 170 3.26      
5 A2 730 695 0.00      
6 B1 2297 2188 75.34      
7 B1 603 574 35.74      
8 B2 896 854 248.37      
9 B2 595 567 143.19      

Unscaled Zero Point Vibrational Energy (zpe) 4539.2 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 4323.2 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 M06-2X/6-31G(2df,p)
ABC
0.46677 0.08475 0.07362

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.768
H2 -1.226 0.000 1.577
H3 1.226 0.000 1.577
Cl4 0.000 1.675 -0.409
Cl5 0.000 -1.675 -0.409

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46921.46922.04732.0473
H21.46922.45232.87312.8731
H31.46922.45232.87312.8731
Cl42.04732.87312.87313.3508
Cl52.04732.87312.87313.3508

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.144 H2 Si1 Cl4 108.458
H2 Si1 Cl5 108.458 H3 Si1 Cl4 108.458
H3 Si1 Cl5 108.458 Cl4 Si1 Cl5 109.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.277      
2 H 0.032      
3 H 0.032      
4 Cl -0.170      
5 Cl -0.170      


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 1.376 1.376
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.733 0.000 0.000
y 0.000 -40.995 0.000
z 0.000 0.000 -37.433
Traceless
 xyz
x 0.481 0.000 0.000
y 0.000 -2.912 0.000
z 0.000 0.000 2.431
Polar
3z2-r24.861
x2-y22.262
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.340 0.000 0.000
y 0.000 7.923 0.000
z 0.000 0.000 6.307


<r2> (average value of r2) Å2
<r2> 141.561
(<r2>)1/2 11.898