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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: BLYP/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 BLYP/cc-pVTZ
 hartrees
Energy at 0K-1211.226507
Energy at 298.15K-1211.229047
HF Energy-1211.226507
Nuclear repulsion energy188.272256
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 BLYP/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 2198 2192 62.62      
2 A1 928 925 100.89      
3 A1 489 488 39.18      
4 A1 176 175 2.25      
5 A2 687 685 0.00      
6 B1 2218 2211 87.22      
7 B1 575 573 29.83      
8 B2 848 845 217.70      
9 B2 545 544 128.88      

Unscaled Zero Point Vibrational Energy (zpe) 4331.7 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 4318.7 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 BLYP/cc-pVTZ
ABC
0.46011 0.08111 0.07073

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.773
H2 -1.235 0.000 1.592
H3 1.235 0.000 1.592
Cl4 0.000 1.711 -0.412
Cl5 0.000 -1.711 -0.412

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.48171.48172.08172.0817
H21.48172.47062.91012.9101
H31.48172.47062.91012.9101
Cl42.08172.91012.91013.4221
Cl52.08172.91012.91013.4221

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.959 H2 Si1 Cl4 108.331
H2 Si1 Cl5 108.331 H3 Si1 Cl4 108.331
H3 Si1 Cl5 108.331 Cl4 Si1 Cl5 110.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.456      
2 H -0.024      
3 H -0.024      
4 Cl -0.204      
5 Cl -0.204      


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 1.271 1.271
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.433 0.000 0.000
y 0.000 -41.489 0.000
z 0.000 0.000 -38.143
Traceless
 xyz
x 0.383 0.000 0.000
y 0.000 -2.701 0.000
z 0.000 0.000 2.318
Polar
3z2-r24.636
x2-y22.056
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.020 0.000 0.000
y 0.000 8.957 0.000
z 0.000 0.000 7.058


<r2> (average value of r2) Å2
<r2> 146.600
(<r2>)1/2 12.108