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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: HSEh1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-1197.466636
Energy at 298.15K-1197.469212
HF Energy-1197.466636
Nuclear repulsion energy188.068959
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 HSEh1PBE/STO-3G
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 2671 2359 2.42      
2 A1 1048 926 112.91      
3 A1 569 503 25.84      
4 A1 189 167 10.78      
5 A2 791 699 0.00      
6 B1 2721 2403 4.27      
7 B1 623 550 60.36      
8 B2 947 837 240.42      
9 B2 650 574 45.83      

Unscaled Zero Point Vibrational Energy (zpe) 5105.4 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 4508.6 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 HSEh1PBE/STO-3G
ABC
0.45599 0.08099 0.07047

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.782
H2 -1.210 0.000 1.577
H3 1.210 0.000 1.577
Cl4 0.000 1.713 -0.415
Cl5 0.000 -1.713 -0.415

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.44731.44732.08992.0899
H21.44732.41972.89212.8921
H31.44732.41972.89212.8921
Cl42.08992.89212.89213.4258
Cl52.08992.89212.89213.4258

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.424 H2 Si1 Cl4 108.327
H2 Si1 Cl5 108.327 H3 Si1 Cl4 108.327
H3 Si1 Cl5 108.327 Cl4 Si1 Cl5 110.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.743      
2 H -0.063      
3 H -0.063      
4 Cl -0.308      
5 Cl -0.308      


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 2.827 2.827
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.449 0.000 0.000
y 0.000 -43.117 0.000
z 0.000 0.000 -34.662
Traceless
 xyz
x 3.440 0.000 0.000
y 0.000 -8.061 0.000
z 0.000 0.000 4.621
Polar
3z2-r29.242
x2-y27.668
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.474 0.000 0.000
y 0.000 4.212 0.000
z 0.000 0.000 2.404


<r2> (average value of r2) Å2
<r2> 145.652
(<r2>)1/2 12.069