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

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G**
 hartrees
Energy at 0K-389.117490
Energy at 298.15K-389.116771
HF Energy-389.117490
Nuclear repulsion energy40.958515
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 PBE1PBE/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 842 808 115.01      

Unscaled Zero Point Vibrational Energy (zpe) 421.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 403.9 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 PBE1PBE/6-311G**
B
0.56220

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

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
Si11.6279
F21.6279

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.403      
2 F -0.403      


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 1.231 1.231
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.240 0.000 0.000
y 0.000 -19.652 0.000
z 0.000 0.000 -19.310
Traceless
 xyz
x 4.241 0.000 0.000
y 0.000 -2.378 0.000
z 0.000 0.000 -1.864
Polar
3z2-r2-3.727
x2-y24.413
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.998 0.000 0.000
y 0.000 3.181 0.000
z 0.000 0.000 3.293


<r2> (average value of r2) Å2
<r2> 25.802
(<r2>)1/2 5.080