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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-388.933412
Energy at 298.15K 
HF Energy-388.933412
Nuclear repulsion energy48.506070
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 HF/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' 2147 1938 500.39 204.15 0.52 0.69
2 A' 961 867 158.88 28.91 0.74 0.85
3 A' 921 832 104.28 5.93 0.67 0.80

Unscaled Zero Point Vibrational Energy (zpe) 2014.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1818.1 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 HF/6-31G**
ABC
7.73296 0.56508 0.52660

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.593 0.000
F2 0.063 1.010 0.000
H3 -1.443 -0.792 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.60281.5189
F21.60282.3480
H31.51892.3480

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 97.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.742      
2 F -0.506      
3 H -0.236      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.368 -1.055 0.000 1.118
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.776 1.021 0.000
y 1.021 -20.660 0.000
z 0.000 0.000 -15.352
Traceless
 xyz
x -2.770 1.021 0.000
y 1.021 -2.595 0.000
z 0.000 0.000 5.365
Polar
3z2-r210.731
x2-y2-0.117
xy1.021
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.956 0.613 0.000
y 0.613 3.067 0.000
z 0.000 0.000 3.454


<r2> (average value of r2) Å2
<r2> 28.723
(<r2>)1/2 5.359