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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-389.669620
Energy at 298.15K 
HF Energy-389.669620
Nuclear repulsion energy47.780997
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 PBEPBEultrafine/6-31G(2df,p)
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' 1886 1867 364.62 174.87 0.48 0.65
2 A' 850 841 104.14 12.97 0.75 0.85
3 A' 825 817 33.36 10.98 0.59 0.74

Unscaled Zero Point Vibrational Energy (zpe) 1780.5 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 1762.2 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 PBEPBEultrafine/6-31G(2df,p)
ABC
7.28550 0.55044 0.51177

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.065 -0.602 0.000
F2 0.065 1.023 0.000
H3 -1.486 -0.784 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62481.5613
F21.62482.3812
H31.56132.3812

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.173      
2 F -0.144      
3 H -0.028      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.252 -0.629 0.000 0.677
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.334 0.762 0.000
y 0.762 -19.513 0.000
z 0.000 0.000 -16.125
Traceless
 xyz
x -2.515 0.762 0.000
y 0.762 -1.283 0.000
z 0.000 0.000 3.798
Polar
3z2-r27.597
x2-y2-0.821
xy0.762
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.547 0.293 0.000
y 0.293 3.807 0.000
z 0.000 0.000 3.747


<r2> (average value of r2) Å2
<r2> 29.062
(<r2>)1/2 5.391