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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-1211.261594
Energy at 298.15K-1211.264249
HF Energy-1211.261594
Nuclear repulsion energy191.118059
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 mPW1PW91/6-311G**
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 2289 2190 61.97      
2 A1 955 914 126.23      
3 A1 522 500 53.23      
4 A1 192 184 4.21      
5 A2 721 690 0.00      
6 B1 2306 2207 80.90      
7 B1 598 572 45.31      
8 B2 885 847 277.97      
9 B2 582 556 153.04      

Unscaled Zero Point Vibrational Energy (zpe) 4525.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4329.3 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 mPW1PW91/6-311G**
ABC
0.47058 0.08388 0.07308

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.764
H2 -1.232 0.000 1.574
H3 1.232 0.000 1.574
Cl4 0.000 1.682 -0.407
Cl5 0.000 -1.682 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47401.47402.04982.0498
H21.47402.46342.87602.8760
H31.47402.46342.87602.8760
Cl42.04982.87602.87603.3645
Cl52.04982.87602.87603.3645

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.354 H2 Si1 Cl4 108.294
H2 Si1 Cl5 108.294 H3 Si1 Cl4 108.294
H3 Si1 Cl5 108.294 Cl4 Si1 Cl5 110.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.687      
2 H -0.069      
3 H -0.069      
4 Cl -0.275      
5 Cl -0.275      


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 1.715 1.715
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.448 0.000 0.000
y 0.000 -43.129 0.000
z 0.000 0.000 -38.307
Traceless
 xyz
x 1.269 0.000 0.000
y 0.000 -4.251 0.000
z 0.000 0.000 2.982
Polar
3z2-r25.963
x2-y23.680
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.957 0.000 0.000
y 0.000 7.556 0.000
z 0.000 0.000 5.887


<r2> (average value of r2) Å2
<r2> 143.182
(<r2>)1/2 11.966