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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B3LYPultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/6-31G**
 hartrees
Energy at 0K-1211.182430
Energy at 298.15K-1211.185050
HF Energy-1211.182430
Nuclear repulsion energy189.593666
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 B3LYPultrafine/6-31G**
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 2199 82.68      
2 A1 962 924 131.05      
3 A1 514 494 47.66      
4 A1 184 177 3.95      
5 A2 714 686 0.00      
6 B1 2307 2216 115.03      
7 B1 596 573 43.04      
8 B2 891 856 286.20      
9 B2 577 554 140.10      

Unscaled Zero Point Vibrational Energy (zpe) 4516.2 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 4339.2 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 B3LYPultrafine/6-31G**
ABC
0.46859 0.08213 0.07170

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.766
H2 -1.230 0.000 1.580
H3 1.230 0.000 1.580
Cl4 0.000 1.700 -0.408
Cl5 0.000 -1.700 -0.408

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47491.47492.06612.0661
H21.47492.45922.89082.8908
H31.47492.45922.89082.8908
Cl42.06612.89082.89083.4007
Cl52.06612.89082.89083.4007

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.954 H2 Si1 Cl4 108.285
H2 Si1 Cl5 108.285 H3 Si1 Cl4 108.285
H3 Si1 Cl5 108.285 Cl4 Si1 Cl5 110.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.577      
2 H -0.059      
3 H -0.059      
4 Cl -0.230      
5 Cl -0.230      


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 1.681 1.681
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.031 0.000 0.000
y 0.000 -42.460 0.000
z 0.000 0.000 -37.790
Traceless
 xyz
x 1.094 0.000 0.000
y 0.000 -4.049 0.000
z 0.000 0.000 2.955
Polar
3z2-r25.911
x2-y23.429
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.498 0.000 0.000
y 0.000 7.283 0.000
z 0.000 0.000 5.555


<r2> (average value of r2) Å2
<r2> 145.020
(<r2>)1/2 12.042