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

using model chemistry: PBEPBE/6-31G*

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 PBEPBE/6-31G*
 hartrees
Energy at 0K-389.041642
Energy at 298.15K-389.040918
HF Energy-389.041642
Nuclear repulsion energy40.660644
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 PBEPBE/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 Σ 838 826 73.76      

Unscaled Zero Point Vibrational Energy (zpe) 418.9 cm-1
Scaled (by 0.9857) 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 PBEPBE/6-31G*
B
0.55406

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.642
F2 0.000 0.000 -0.998

Atom - Atom Distances (Å)
  Si1 F2
Si11.6398
F21.6398

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.316      
2 F -0.316      


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 0.769 0.769
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.391 0.000 0.000
y 0.000 -19.647 0.000
z 0.000 0.000 -18.719
Traceless
 xyz
x 3.792 0.000 0.000
y 0.000 -2.592 0.000
z 0.000 0.000 -1.200
Polar
3z2-r2-2.400
x2-y24.256
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.075 0.000 0.000
y 0.000 3.502 0.000
z 0.000 0.000 3.491


<r2> (average value of r2) Å2
<r2> 25.923
(<r2>)1/2 5.091