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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-749.907147
Energy at 298.15K 
HF Energy-749.907147
Nuclear repulsion energy67.640314
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/6-31+G**
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' 1954 1932 334.27 230.98 0.49 0.65
2 A' 784 775 51.20 20.52 0.71 0.83
3 A' 494 488 97.35 24.77 0.38 0.55

Unscaled Zero Point Vibrational Energy (zpe) 1615.9 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1597.4 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 PBEPBE/6-31+G**
ABC
7.29980 0.23661 0.22918

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.048 1.120 0.000
Cl2 0.048 -0.995 0.000
H3 -1.496 1.239 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.11511.5491
Cl22.11512.7161
H31.54912.7161

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 94.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.276      
2 Cl -0.176      
3 H -0.100      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.336 1.290 0.000 1.333
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.879 -0.969 0.000
y -0.969 -27.330 0.000
z 0.000 0.000 -24.396
Traceless
 xyz
x -3.016 -0.969 0.000
y -0.969 -0.693 0.000
z 0.000 0.000 3.709
Polar
3z2-r27.418
x2-y2-1.549
xy-0.969
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.552 -0.235 0.000
y -0.235 8.079 0.000
z 0.000 0.000 4.076


<r2> (average value of r2) Å2
<r2> 55.023
(<r2>)1/2 7.418