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

using model chemistry: LSDA/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 LSDA/STO-3G
 hartrees
Energy at 0K-383.062808
Energy at 298.15K-383.062088
HF Energy-383.062808
Nuclear repulsion energy40.584806
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 LSDA/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 935 838 22.81      

Unscaled Zero Point Vibrational Energy (zpe) 467.7 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 418.8 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 LSDA/STO-3G
B
0.55199

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.643
F2 0.000 0.000 -1.000

Atom - Atom Distances (Å)
  Si1 F2
Si11.6429
F21.6429

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.149      
2 F -0.149      


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 -0.092 0.092
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.444 0.000 0.000
y 0.000 -14.692 0.000
z 0.000 0.000 -15.810
Traceless
 xyz
x 2.807 0.000 0.000
y 0.000 -0.565 0.000
z 0.000 0.000 -2.242
Polar
3z2-r2-4.485
x2-y22.248
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 23.728
(<r2>)1/2 4.871