return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-1210.713684
Energy at 298.15K 
HF Energy-1210.590265
Nuclear repulsion energy190.694263
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=FULLultrafine/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 2337 2337 88.47      
2 A1 984 984 143.32      
3 A1 529 529 49.32      
4 A1 188 188 4.34      
5 A2 729 729 0.00      
6 B1 2354 2354 120.32      
7 B1 609 609 48.53      
8 B2 912 912 315.33      
9 B2 595 595 140.74      

Unscaled Zero Point Vibrational Energy (zpe) 4618.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4618.7 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=FULLultrafine/6-31G**
ABC
0.47202 0.08324 0.07260

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.763
H2 -1.223 0.000 1.576
H3 1.223 0.000 1.576
Cl4 0.000 1.689 -0.407
Cl5 0.000 -1.689 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46881.46882.05442.0544
H21.46882.44652.87742.8774
H31.46882.44652.87742.8774
Cl42.05442.87742.87743.3780
Cl52.05442.87742.87743.3780

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.774 H2 Si1 Cl4 108.369
H2 Si1 Cl5 108.369 H3 Si1 Cl4 108.369
H3 Si1 Cl5 108.369 Cl4 Si1 Cl5 110.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.650      
2 H -0.081      
3 H -0.081      
4 Cl -0.244      
5 Cl -0.244      


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 1.664 1.664
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.241 0.000 0.000
y 0.000 -42.669 0.000
z 0.000 0.000 -38.036
Traceless
 xyz
x 1.112 0.000 0.000
y 0.000 -4.030 0.000
z 0.000 0.000 2.918
Polar
3z2-r25.836
x2-y23.428
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.409 0.000 0.000
y 0.000 7.062 0.000
z 0.000 0.000 5.431


<r2> (average value of r2) Å2
<r2> 143.693
(<r2>)1/2 11.987