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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: PBEPBE/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 PBEPBE/STO-3G
 hartrees
Energy at 0K-1197.229778
Energy at 298.15K-1197.232272
HF Energy-1197.229778
Nuclear repulsion energy186.689522
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 PBEPBE/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 2569 2347 4.53      
2 A1 1011 924 102.66      
3 A1 547 500 23.47      
4 A1 183 167 9.43      
5 A2 761 696 0.00      
6 B1 2621 2395 8.19      
7 B1 599 548 52.49      
8 B2 912 833 217.27      
9 B2 625 571 46.39      

Unscaled Zero Point Vibrational Energy (zpe) 4914.1 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 4489.5 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 PBEPBE/STO-3G
ABC
0.45371 0.07952 0.06933

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.783
H2 -1.220 0.000 1.585
H3 1.220 0.000 1.585
Cl4 0.000 1.729 -0.416
Cl5 0.000 -1.729 -0.416

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.45971.45972.10382.1038
H21.45972.43932.91202.9120
H31.45972.43932.91202.9120
Cl42.10382.91202.91203.4574
Cl52.10382.91202.91203.4574

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.347 H2 Si1 Cl4 108.247
H2 Si1 Cl5 108.247 H3 Si1 Cl4 108.247
H3 Si1 Cl5 108.247 Cl4 Si1 Cl5 110.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.700      
2 H -0.059      
3 H -0.059      
4 Cl -0.291      
5 Cl -0.291      


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 2.666 2.666
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.450 0.000 0.000
y 0.000 -42.672 0.000
z 0.000 0.000 -34.644
Traceless
 xyz
x 3.208 0.000 0.000
y 0.000 -7.625 0.000
z 0.000 0.000 4.417
Polar
3z2-r28.834
x2-y27.222
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.520 0.000 0.000
y 0.000 4.493 0.000
z 0.000 0.000 2.486


<r2> (average value of r2) Å2
<r2> 147.548
(<r2>)1/2 12.147