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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: TPSSh/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/3-21G*
 hartrees
Energy at 0K-1205.562654
Energy at 298.15K-1205.565303
HF Energy-1205.562654
Nuclear repulsion energy191.223398
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 TPSSh/3-21G*
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 2336 2256 84.58      
2 A1 968 934 135.72      
3 A1 530 512 47.96      
4 A1 188 182 4.38      
5 A2 718 694 0.00      
6 B1 2350 2270 118.44      
7 B1 589 569 47.86      
8 B2 892 861 306.98      
9 B2 596 575 134.99      

Unscaled Zero Point Vibrational Energy (zpe) 4583.3 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4426.1 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 TPSSh/3-21G*
ABC
0.47670 0.08359 0.07298

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.758
H2 -1.226 0.000 1.572
H3 1.226 0.000 1.572
Cl4 0.000 1.685 -0.404
Cl5 0.000 -1.685 -0.404

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47171.47172.04722.0472
H21.47172.45252.87212.8721
H31.47172.45252.87212.8721
Cl42.04722.87212.87213.3706
Cl52.04722.87212.87213.3706

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.859 H2 Si1 Cl4 108.296
H2 Si1 Cl5 108.296 H3 Si1 Cl4 108.296
H3 Si1 Cl5 108.296 Cl4 Si1 Cl5 110.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.655      
2 H -0.045      
3 H -0.045      
4 Cl -0.283      
5 Cl -0.283      


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 1.552 1.552
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.191 0.000 0.000
y 0.000 6.961 0.000
z 0.000 0.000 5.268


<r2> (average value of r2) Å2
<r2> 143.102
(<r2>)1/2 11.963