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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B2PLYP/aug-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 B2PLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-1210.784859
Energy at 298.15K-1210.787459
HF Energy-1210.653976
Nuclear repulsion energy188.339903
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-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 2284 2284 55.78      
2 A1 944 944 106.43      
3 A1 509 509 41.14      
4 A1 178 178 2.89      
5 A2 704 704 0.00      
6 B1 2305 2305 67.33      
7 B1 590 590 29.83      
8 B2 863 863 225.55      
9 B2 566 566 137.50      

Unscaled Zero Point Vibrational Energy (zpe) 4471.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4471.2 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 B2PLYP/aug-cc-pVDZ
ABC
0.45265 0.08169 0.07100

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.783
H2 -1.239 0.000 1.588
H3 1.239 0.000 1.588
Cl4 0.000 1.705 -0.416
Cl5 0.000 -1.705 -0.416

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47781.47782.08392.0839
H21.47782.47792.90822.9082
H31.47782.47792.90822.9082
Cl42.08392.90822.90823.4097
Cl52.08392.90822.90823.4097

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.932 H2 Si1 Cl4 108.269
H2 Si1 Cl5 108.269 H3 Si1 Cl4 108.269
H3 Si1 Cl5 108.269 Cl4 Si1 Cl5 109.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.380      
2 H 0.190      
3 H 0.190      
4 Cl -0.380      
5 Cl -0.380      


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 1.537 1.537
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.775 0.000 0.000
y 0.000 -42.412 0.000
z 0.000 0.000 -38.307
Traceless
 xyz
x 0.585 0.000 0.000
y 0.000 -3.371 0.000
z 0.000 0.000 2.787
Polar
3z2-r25.573
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 6.766 0.000 0.000
y 0.000 9.503 0.000
z 0.000 0.000 7.697


<r2> (average value of r2) Å2
<r2> 146.474
(<r2>)1/2 12.103