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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-1210.765259
Energy at 298.15K-1210.767866
HF Energy-1210.765259
Nuclear repulsion energy189.357620
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 PBE1PBE/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 2254 2167 59.71      
2 A1 929 893 105.92      
3 A1 523 503 48.82      
4 A1 182 175 3.32      
5 A2 694 667 0.00      
6 B1 2274 2186 83.31      
7 B1 581 558 36.80      
8 B2 857 824 234.50      
9 B2 584 562 134.56      

Unscaled Zero Point Vibrational Energy (zpe) 4439.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 4268.1 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 PBE1PBE/cc-pVDZ
ABC
0.45658 0.08271 0.07189

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.777
H2 -1.244 0.000 1.592
H3 1.244 0.000 1.592
Cl4 0.000 1.694 -0.414
Cl5 0.000 -1.694 -0.414

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.48731.48732.07052.0705
H21.48732.48892.90492.9049
H31.48732.48892.90492.9049
Cl42.07052.90492.90493.3879
Cl52.07052.90492.90493.3879

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.587 H2 Si1 Cl4 108.355
H2 Si1 Cl5 108.355 H3 Si1 Cl4 108.355
H3 Si1 Cl5 108.355 Cl4 Si1 Cl5 109.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.432      
2 H -0.012      
3 H -0.012      
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 1.509 1.509
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.879 0.000 0.000
y 0.000 -41.467 0.000
z 0.000 0.000 -37.531
Traceless
 xyz
x 0.620 0.000 0.000
y 0.000 -3.262 0.000
z 0.000 0.000 2.641
Polar
3z2-r25.283
x2-y22.588
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.912 0.000 0.000
y 0.000 7.500 0.000
z 0.000 0.000 5.906


<r2> (average value of r2) Å2
<r2> 144.536
(<r2>)1/2 12.022