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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B3LYP/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 B3LYP/6-311G**
 hartrees
Energy at 0K-1211.262694
Energy at 298.15K-1211.265318
HF Energy-1211.262694
Nuclear repulsion energy189.840057
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 B3LYP/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 2280 2205 63.47      
2 A1 959 927 131.82      
3 A1 506 489 52.04      
4 A1 188 181 4.09      
5 A2 720 696 0.00      
6 B1 2299 2223 86.08      
7 B1 596 577 45.02      
8 B2 887 858 285.74      
9 B2 562 543 153.34      

Unscaled Zero Point Vibrational Energy (zpe) 4498.2 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 4348.9 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 B3LYP/6-311G**
ABC
0.46573 0.08262 0.07200

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.769
H2 -1.231 0.000 1.577
H3 1.231 0.000 1.577
Cl4 0.000 1.695 -0.410
Cl5 0.000 -1.695 -0.410

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47211.47212.06482.0648
H21.47212.46202.88682.8868
H31.47212.46202.88682.8868
Cl42.06482.88682.88683.3905
Cl52.06482.88682.88683.3905

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.488 H2 Si1 Cl4 108.245
H2 Si1 Cl5 108.245 H3 Si1 Cl4 108.245
H3 Si1 Cl5 108.245 Cl4 Si1 Cl5 110.373
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.743      
2 H -0.088      
3 H -0.088      
4 Cl -0.283      
5 Cl -0.283      


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 1.780 1.780
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.837 0.000 0.000
y 0.000 -43.698 0.000
z 0.000 0.000 -38.631
Traceless
 xyz
x 1.327 0.000 0.000
y 0.000 -4.464 0.000
z 0.000 0.000 3.137
Polar
3z2-r26.274
x2-y23.861
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.028 0.000 0.000
y 0.000 7.748 0.000
z 0.000 0.000 5.982


<r2> (average value of r2) Å2
<r2> 145.137
(<r2>)1/2 12.047