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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: PBEPBE/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-31G
 hartrees
Energy at 0K-749.865426
Energy at 298.15K 
HF Energy-749.865426
Nuclear repulsion energy63.949485
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 PBEPBE/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 A' 1859 1834 374.62 214.48 0.49 0.66
2 A' 721 711 33.72 28.55 0.75 0.86
3 A' 438 432 64.32 28.91 0.43 0.60

Unscaled Zero Point Vibrational Energy (zpe) 1509.0 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 1488.2 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 PBEPBE/6-31G
ABC
6.96777 0.21013 0.20398

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.049 1.190 0.000
Cl2 0.049 -1.056 0.000
H3 -1.531 1.285 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.24561.5829
Cl22.24562.8241
H31.58292.8241

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 93.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.453      
2 Cl -0.328      
3 H -0.125      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.450 2.172 0.000 2.219
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.927 -0.996 0.000
y -0.996 -27.721 0.000
z 0.000 0.000 -24.378
Traceless
 xyz
x -2.877 -0.996 0.000
y -0.996 -1.069 0.000
z 0.000 0.000 3.946
Polar
3z2-r27.892
x2-y2-1.206
xy-0.996
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.539 -0.306 0.000
y -0.306 8.235 0.000
z 0.000 0.000 3.437


<r2> (average value of r2) Å2
<r2> 59.709
(<r2>)1/2 7.727