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

using model chemistry: HF/CEP-31G

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 HF/CEP-31G
 hartrees
Energy at 0K-27.559770
Energy at 298.15K-27.559009
HF Energy-27.559770
Nuclear repulsion energy8.543735
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/CEP-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 Σ 730 658 153.75      

Unscaled Zero Point Vibrational Energy (zpe) 364.7 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 328.8 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/CEP-31G
B
0.49537

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.104
F2 0.000 0.000 0.631

Atom - Atom Distances (Å)
  Si1 F2
Si11.7342
F21.7342

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.608      
2 F -0.608      


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 -2.737 2.737
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.424 0.000 0.000
y 0.000 -14.007 0.000
z 0.000 0.000 -18.232
Traceless
 xyz
x -2.305 0.000 0.000
y 0.000 4.321 0.000
z 0.000 0.000 -2.016
Polar
3z2-r2-4.032
x2-y2-4.418
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.848 0.000 0.000
y 0.000 3.097 0.000
z 0.000 0.000 3.365


<r2> (average value of r2) Å2
<r2> 32.858
(<r2>)1/2 5.732