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: PBE1PBE/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 PBE1PBE/6-31G
 hartrees
Energy at 0K-1210.619211
Energy at 298.15K-1210.621636
HF Energy-1210.619211
Nuclear repulsion energy181.759157
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 PBE1PBE/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 2237 2139 70.47      
2 A1 893 853 122.07      
3 A1 467 447 36.56      
4 A1 161 154 6.82      
5 A2 666 637 0.00      
6 B1 2275 2174 100.12      
7 B1 542 518 36.54      
8 B2 826 789 234.82      
9 B2 530 506 104.06      

Unscaled Zero Point Vibrational Energy (zpe) 4297.9 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 4108.4 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 PBE1PBE/6-31G
ABC
0.42749 0.07550 0.06577

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.810
H2 -1.260 0.000 1.607
H3 1.260 0.000 1.607
Cl4 0.000 1.774 -0.428
Cl5 0.000 -1.774 -0.428

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.49071.49072.16352.1635
H21.49072.51992.97932.9793
H31.49072.51992.97932.9793
Cl42.16352.97932.97933.5479
Cl52.16352.97932.97933.5479

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 115.393 H2 Si1 Cl4 107.814
H2 Si1 Cl5 107.814 H3 Si1 Cl4 107.814
H3 Si1 Cl5 107.814 Cl4 Si1 Cl5 110.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.690      
2 H -0.047      
3 H -0.047      
4 Cl -0.298      
5 Cl -0.298      


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 2.887 2.887
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.562 0.000 0.000
y 0.000 -46.740 0.000
z 0.000 0.000 -38.160
Traceless
 xyz
x 2.888 0.000 0.000
y 0.000 -7.879 0.000
z 0.000 0.000 4.991
Polar
3z2-r29.982
x2-y27.178
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.034 0.000 0.000
y 0.000 8.001 0.000
z 0.000 0.000 5.431


<r2> (average value of r2) Å2
<r2> 156.671
(<r2>)1/2 12.517