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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: PBEPBE/6-311G**

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/6-311G**
 hartrees
Energy at 0K-389.712690
Energy at 298.15K 
HF Energy-389.712690
Nuclear repulsion energy47.211290
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/6-311G**
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' 1889 1872 390.91 250.92 0.44 0.61
2 A' 833 826 101.33 44.56 0.75 0.86
3 A' 798 791 60.81 12.44 0.67 0.80

Unscaled Zero Point Vibrational Energy (zpe) 1760.2 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1744.2 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/6-311G**
ABC
7.28616 0.53572 0.49903

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.065 -0.610 0.000
F2 0.065 1.037 0.000
H3 -1.486 -0.796 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.64701.5616
F21.64702.4009
H31.56162.4009

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.545      
2 F -0.376      
3 H -0.168      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.060 -1.093 0.000 1.094
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.842 0.574 0.000
y 0.574 -20.080 0.000
z 0.000 0.000 -15.881
Traceless
 xyz
x -2.862 0.574 0.000
y 0.574 -1.718 0.000
z 0.000 0.000 4.580
Polar
3z2-r29.161
x2-y2-0.762
xy0.574
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.907 0.504 0.000
y 0.504 3.512 0.000
z 0.000 0.000 3.182


<r2> (average value of r2) Å2
<r2> 29.651
(<r2>)1/2 5.445