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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B2PLYP/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 B2PLYP/STO-3G
 hartrees
Energy at 0K-1197.332603
Energy at 298.15K-1197.335209
HF Energy-1197.316276
Nuclear repulsion energy187.794724
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/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 2699 2699 2.69      
2 A1 1075 1075 131.03      
3 A1 570 570 25.11      
4 A1 191 191 11.54      
5 A2 811 811 0.00      
6 B1 2748 2748 4.40      
7 B1 634 634 69.07      
8 B2 970 970 275.83      
9 B2 652 652 42.20      

Unscaled Zero Point Vibrational Energy (zpe) 5175.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5175.0 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/STO-3G
ABC
0.45324 0.08082 0.07026

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.786
H2 -1.204 0.000 1.580
H3 1.204 0.000 1.580
Cl4 0.000 1.715 -0.416
Cl5 0.000 -1.715 -0.416

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.44241.44242.09422.0942
H21.44242.40772.89422.8942
H31.44242.40772.89422.8942
Cl42.09422.89422.89423.4297
Cl52.09422.89422.89423.4297

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.150 H2 Si1 Cl4 108.432
H2 Si1 Cl5 108.432 H3 Si1 Cl4 108.432
H3 Si1 Cl5 108.432 Cl4 Si1 Cl5 109.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.806      
2 H -0.084      
3 H -0.084      
4 Cl -0.319      
5 Cl -0.319      


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 2.840 2.840
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.630 0.000 0.000
y 0.000 -43.409 0.000
z 0.000 0.000 -34.871
Traceless
 xyz
x 3.510 0.000 0.000
y 0.000 -8.158 0.000
z 0.000 0.000 4.648
Polar
3z2-r29.297
x2-y27.779
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.443 0.000 0.000
y 0.000 4.196 0.000
z 0.000 0.000 2.396


<r2> (average value of r2) Å2
<r2> 146.129
(<r2>)1/2 12.088