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

using model chemistry: M06-2X/STO-3G

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 M06-2X/STO-3G
 hartrees
Energy at 0K-384.445700
Energy at 298.15K-384.444988
HF Energy-384.445700
Nuclear repulsion energy40.942436
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 M06-2X/STO-3G
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 966 966 35.77      

Unscaled Zero Point Vibrational Energy (zpe) 483.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 483.0 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 M06-2X/STO-3G
B
0.56176

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

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
Si11.6285
F21.6285

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.239      
2 F -0.239      


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 0.333 0.333
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.501 0.000 0.000
y 0.000 -12.177 0.000
z 0.000 0.000 -16.374
Traceless
 xyz
x -0.225 0.000 0.000
y 0.000 3.260 0.000
z 0.000 0.000 -3.035
Polar
3z2-r2-6.071
x2-y2-2.324
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.073 0.000 0.000
y 0.000 1.438 0.000
z 0.000 0.000 1.745


<r2> (average value of r2) Å2
<r2> 23.492
(<r2>)1/2 4.847