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

using model chemistry: mPW1PW91/6-31G

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 mPW1PW91/6-31G
 hartrees
Energy at 0K-389.227540
Energy at 298.15K-389.226799
HF Energy-389.227540
Nuclear repulsion energy38.904761
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 mPW1PW91/6-31G
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 780 739 64.68      

Unscaled Zero Point Vibrational Energy (zpe) 390.2 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 369.3 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 mPW1PW91/6-31G
B
0.50724

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.671
F2 0.000 0.000 -1.043

Atom - Atom Distances (Å)
  Si1 F2
Si11.7138
F21.7138

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.466      
2 F -0.466      


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 1.770 1.770
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.075 0.000 0.000
y 0.000 -19.292 0.000
z 0.000 0.000 -20.098
Traceless
 xyz
x 4.620 0.000 0.000
y 0.000 -1.706 0.000
z 0.000 0.000 -2.915
Polar
3z2-r2-5.829
x2-y24.217
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.865 0.000 0.000
y 0.000 3.162 0.000
z 0.000 0.000 3.548


<r2> (average value of r2) Å2
<r2> 27.430
(<r2>)1/2 5.237