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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: PBEPBE/3-21G*

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/3-21G*
 hartrees
Energy at 0K-387.675532
Energy at 298.15K 
HF Energy-387.675532
Nuclear repulsion energy47.700743
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/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1919 1830 386.45 171.94 0.49 0.66
2 A' 912 870 83.33 11.25 0.64 0.78
3 A' 851 812 46.16 22.73 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 1841.2 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1755.5 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/3-21G*
ABC
7.38455 0.54730 0.50954

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.600 0.000
F2 0.064 1.027 0.000
H3 -1.479 -0.844 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62651.5623
F21.62652.4252
H31.56232.4252

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 99.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.381      
2 F -0.246      
3 H -0.135      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.241 -0.368 0.000 0.440
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.556 0.711 0.000
y 0.711 -19.887 0.000
z 0.000 0.000 -15.949
Traceless
 xyz
x -2.638 0.711 0.000
y 0.711 -1.635 0.000
z 0.000 0.000 4.273
Polar
3z2-r28.546
x2-y2-0.669
xy0.711
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.824 0.563 0.000
y 0.563 3.265 0.000
z 0.000 0.000 3.215


<r2> (average value of r2) Å2
<r2> 29.258
(<r2>)1/2 5.409