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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B2PLYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-1210.869153
Energy at 298.15K 
HF Energy-1210.702121
Nuclear repulsion energy190.622047
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 B2PLYP/aug-cc-pVTZ
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 2303 2214 63.27      
2 A1 964 926 107.54      
3 A1 521 500 42.24      
4 A1 184 177 2.70      
5 A2 713 685 0.00      
6 B1 2320 2229 77.06      
7 B1 599 576 32.13      
8 B2 880 846 235.82      
9 B2 579 557 138.08      

Unscaled Zero Point Vibrational Energy (zpe) 4531.5 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 4354.8 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 B2PLYP/aug-cc-pVTZ
ABC
0.46425 0.08368 0.07275

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.771
H2 -1.225 0.000 1.581
H3 1.225 0.000 1.581
Cl4 0.000 1.684 -0.410
Cl5 0.000 -1.684 -0.410

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46901.46902.05732.0573
H21.46902.45062.88172.8817
H31.46902.45062.88172.8817
Cl42.05732.88172.88173.3688
Cl52.05732.88172.88173.3688

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.053 H2 Si1 Cl4 108.462
H2 Si1 Cl5 108.462 H3 Si1 Cl4 108.462
H3 Si1 Cl5 108.462 Cl4 Si1 Cl5 109.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.953      
2 H -0.165      
3 H -0.165      
4 Cl -0.312      
5 Cl -0.312      


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 1.328 1.328
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.473 0.000 -0.022
y 0.000 -41.755 0.000
z -0.022 0.000 -38.211
Traceless
 xyz
x 0.510 0.000 -0.022
y 0.000 -2.912 0.000
z -0.022 0.000 2.402
Polar
3z2-r24.805
x2-y22.282
xy0.000
xz-0.022
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.854 0.000 0.018
y 0.000 9.415 0.000
z 0.018 0.000 7.735


<r2> (average value of r2) Å2
<r2> 143.379
(<r2>)1/2 11.974