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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: mPW1PW91/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/TZVP
 hartrees
Energy at 0K-389.951965
Energy at 298.15K 
HF Energy-389.951965
Nuclear repulsion energy47.539667
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 mPW1PW91/TZVP
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' 1988 1896 388.43 252.63 0.46 0.63
2 A' 873 833 81.38 40.70 0.75 0.85
3 A' 821 784 127.18 7.64 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 1841.3 cm-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 1756.6 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 mPW1PW91/TZVP
ABC
7.43085 0.54282 0.50587

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.607 0.000
F2 0.064 1.030 0.000
H3 -1.470 -0.767 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.63741.5425
F21.63742.3628
H31.54252.3628

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 95.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.470      
2 F -0.331      
3 H -0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.183 -1.261 0.000 1.274
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.667 0.742 0.000
y 0.742 -20.272 0.000
z 0.000 0.000 -15.834
Traceless
 xyz
x -2.614 0.742 0.000
y 0.742 -2.022 0.000
z 0.000 0.000 4.636
Polar
3z2-r29.272
x2-y2-0.395
xy0.742
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.858 0.416 0.000
y 0.416 3.576 0.000
z 0.000 0.000 3.357


<r2> (average value of r2) Å2
<r2> 29.377
(<r2>)1/2 5.420