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

using model chemistry: BLYP/6-31G(2df,p)

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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-389.295847
Energy at 298.15K-389.295123
HF Energy-389.295847
Nuclear repulsion energy40.971972
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 BLYP/6-31G(2df,p)
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 831 827 77.79      

Unscaled Zero Point Vibrational Energy (zpe) 415.6 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 413.3 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 BLYP/6-31G(2df,p)
B
0.56257

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.637
F2 0.000 0.000 -0.991

Atom - Atom Distances (Å)
  Si1 F2
Si11.6274
F21.6274

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.133      
2 F -0.133      


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 0.682 0.682
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.572 0.000 0.000
y 0.000 -19.755 0.000
z 0.000 0.000 -18.631
Traceless
 xyz
x 3.621 0.000 0.000
y 0.000 -2.654 0.000
z 0.000 0.000 -0.967
Polar
3z2-r2-1.934
x2-y24.183
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.542 0.000 0.000
y 0.000 4.116 0.000
z 0.000 0.000 3.785


<r2> (average value of r2) Å2
<r2> 25.742
(<r2>)1/2 5.074