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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B2PLYP/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-1210.874453
Energy at 298.15K-1210.877127
HF Energy-1210.709000
Nuclear repulsion energy191.254035
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/cc-pCVTZ
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 2301 2301 66.70      
2 A1 974 974 112.87      
3 A1 525 525 44.31      
4 A1 187 187 2.67      
5 A2 724 724 0.00      
6 B1 2315 2315 89.10      
7 B1 604 604 36.51      
8 B2 892 892 246.90      
9 B2 586 586 137.72      

Unscaled Zero Point Vibrational Energy (zpe) 4553.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4553.5 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 B2PLYP/cc-pCVTZ
ABC
0.47074 0.08401 0.07315

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.764
H2 -1.221 0.000 1.577
H3 1.221 0.000 1.577
Cl4 0.000 1.681 -0.407
Cl5 0.000 -1.681 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46661.46662.04912.0491
H21.46662.44182.87302.8730
H31.46662.44182.87302.8730
Cl42.04912.87302.87303.3622
Cl52.04912.87302.87303.3622

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.705 H2 Si1 Cl4 108.470
H2 Si1 Cl5 108.470 H3 Si1 Cl4 108.470
H3 Si1 Cl5 108.470 Cl4 Si1 Cl5 110.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.432      
2 H -0.019      
3 H -0.019      
4 Cl -0.197      
5 Cl -0.197      


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 1.205 1.205
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.303 0.000 0.000
y 0.000 -41.173 0.000
z 0.000 0.000 -38.063
Traceless
 xyz
x 0.315 0.000 0.000
y 0.000 -2.490 0.000
z 0.000 0.000 2.175
Polar
3z2-r24.350
x2-y21.870
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.758 0.000 0.000
y 0.000 8.367 0.000
z 0.000 0.000 6.725


<r2> (average value of r2) Å2
<r2> 142.543
(<r2>)1/2 11.939