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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: TPSSh/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-1211.308210
Energy at 298.15K-1211.310830
HF Energy-1211.308210
Nuclear repulsion energy191.069503
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/aug-cc-pVQZ
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 2288 2288 61.65      
2 A1 959 959 99.73      
3 A1 518 518 40.60      
4 A1 183 183 2.43      
5 A2 703 703 0.00      
6 B1 2300 2300 74.77      
7 B1 591 591 30.01      
8 B2 866 866 225.58      
9 B2 576 576 135.86      

Unscaled Zero Point Vibrational Energy (zpe) 4491.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4491.9 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/aug-cc-pVQZ
ABC
0.46928 0.08389 0.07303

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.765
H2 -1.225 0.000 1.578
H3 1.225 0.000 1.578
Cl4 0.000 1.682 -0.408
Cl5 0.000 -1.682 -0.408

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46971.46972.05112.0511
H21.46972.44982.87642.8764
H31.46972.44982.87642.8764
Cl42.05112.87642.87643.3645
Cl52.05112.87642.87643.3645

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.899 H2 Si1 Cl4 108.433
H2 Si1 Cl5 108.433 H3 Si1 Cl4 108.433
H3 Si1 Cl5 108.433 Cl4 Si1 Cl5 110.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.809      
2 H -0.060      
3 H -0.060      
4 Cl -0.344      
5 Cl -0.344      


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 1.224 1.224
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 6.899 0.000 0.000
y 0.000 9.511 0.000
z 0.000 0.000 7.784


<r2> (average value of r2) Å2
<r2> 142.609
(<r2>)1/2 11.942