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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1211.237348
Energy at 298.15K-1211.239935
HF Energy-1211.237348
Nuclear repulsion energy188.081920
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/cc-pVDZ
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 2237 2170 61.13      
2 A1 939 910 111.97      
3 A1 507 491 46.47      
4 A1 180 175 3.14      
5 A2 700 679 0.00      
6 B1 2258 2190 88.41      
7 B1 583 565 36.64      
8 B2 867 841 243.02      
9 B2 565 548 132.90      

Unscaled Zero Point Vibrational Energy (zpe) 4417.1 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 4284.6 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/cc-pVDZ
ABC
0.45393 0.08131 0.07075

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.780
H2 -1.242 0.000 1.594
H3 1.242 0.000 1.594
Cl4 0.000 1.709 -0.415
Cl5 0.000 -1.709 -0.415

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.48451.48452.08522.0852
H21.48452.48312.91502.9150
H31.48452.48312.91502.9150
Cl42.08522.91502.91503.4177
Cl52.08522.91502.91503.4177

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.507 H2 Si1 Cl4 108.312
H2 Si1 Cl5 108.312 H3 Si1 Cl4 108.312
H3 Si1 Cl5 108.312 Cl4 Si1 Cl5 110.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.478      
2 H -0.034      
3 H -0.034      
4 Cl -0.205      
5 Cl -0.205      


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 1.518 1.518
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.962 0.000 0.000
y 0.000 -41.600 0.000
z 0.000 0.000 -37.599
Traceless
 xyz
x 0.637 0.000 0.000
y 0.000 -3.319 0.000
z 0.000 0.000 2.682
Polar
3z2-r25.364
x2-y22.637
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.890 0.000 0.000
y 0.000 7.608 0.000
z 0.000 0.000 5.908


<r2> (average value of r2) Å2
<r2> 146.421
(<r2>)1/2 12.100