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All results from a given calculation for SiF (silicon monofluoride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at TPSSh/6-311G**
 hartrees
Energy at 0K-389.344034
Energy at 298.15K-389.343309
HF Energy-389.344034
Nuclear repulsion energy40.746657
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 TPSSh/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 Σ 826 826 105.71      

Unscaled Zero Point Vibrational Energy (zpe) 412.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 412.9 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 TPSSh/6-311G**
B
0.55640

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.640
F2 0.000 0.000 -0.996

Atom - Atom Distances (Å)
  Si1 F2
Si11.6364
F21.6364

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.394      
2 F -0.394      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.160 1.160
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.036 0.000 0.000
y 0.000 3.192 0.000
z 0.000 0.000 3.391


<r2> (average value of r2) Å2
<r2> 25.946
(<r2>)1/2 5.094