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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: M06-2X/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 M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-389.858650
Energy at 298.15K 
HF Energy-389.858650
Nuclear repulsion energy48.410934
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 M06-2X/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' 2010 1914 364.72 173.78 0.48 0.65
2 A' 901 858 140.95 11.17 0.75 0.86
3 A' 883 841 43.82 10.61 0.64 0.78

Unscaled Zero Point Vibrational Energy (zpe) 1896.5 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1806.2 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 M06-2X/6-31G(2df,p)
ABC
7.55576 0.56432 0.52510

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.595 0.000
F2 0.063 1.010 0.000
H3 -1.459 -0.768 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.60511.5321
F21.60512.3410
H31.53212.3410

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.296      
2 F -0.244      
3 H -0.052      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.256 -0.812 0.000 0.851
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.229 0.809 0.000
y 0.809 -19.695 0.000
z 0.000 0.000 -15.809
Traceless
 xyz
x -2.477 0.809 0.000
y 0.809 -1.676 0.000
z 0.000 0.000 4.152
Polar
3z2-r28.305
x2-y2-0.534
xy0.809
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.384 0.315 0.000
y 0.315 3.518 0.000
z 0.000 0.000 3.645


<r2> (average value of r2) Å2
<r2> 28.553
(<r2>)1/2 5.344