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/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 B2PLYP/6-311G*
 hartrees
Energy at 0K-1210.776402
Energy at 298.15K-1210.779074
HF Energy-1210.659810
Nuclear repulsion energy190.919143
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/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 2321 2321 68.64      
2 A1 979 979 148.48      
3 A1 521 521 52.88      
4 A1 193 193 4.39      
5 A2 739 739 0.00      
6 B1 2336 2336 91.15      
7 B1 610 610 49.42      
8 B2 911 911 322.01      
9 B2 580 580 152.46      

Unscaled Zero Point Vibrational Energy (zpe) 4595.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4595.4 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/6-311G*
ABC
0.47042 0.08361 0.07285

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

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 1.572
H3 1.225 0.000 1.572
Cl4 0.000 1.685 -0.407
Cl5 0.000 -1.685 -0.407

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46701.46702.05282.0528
H21.46702.44972.87392.8739
H31.46702.44972.87392.8739
Cl42.05282.87392.87393.3702
Cl52.05282.87392.87393.3702

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.219 H2 Si1 Cl4 108.320
H2 Si1 Cl5 108.320 H3 Si1 Cl4 108.320
H3 Si1 Cl5 108.320 Cl4 Si1 Cl5 110.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.681      
2 H -0.053      
3 H -0.053      
4 Cl -0.288      
5 Cl -0.288      


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 1.743 1.743
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.965 0.000 0.000
y 0.000 -43.731 0.000
z 0.000 0.000 -38.798
Traceless
 xyz
x 1.299 0.000 0.000
y 0.000 -4.349 0.000
z 0.000 0.000 3.050
Polar
3z2-r26.100
x2-y23.765
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.865 0.000 0.000
y 0.000 7.437 0.000
z 0.000 0.000 5.783


<r2> (average value of r2) Å2
<r2> 143.827
(<r2>)1/2 11.993