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

using model chemistry: PBEPBE/3-21G

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 PBEPBE/3-21G
 hartrees
Energy at 0K-386.978407
Energy at 298.15K-386.977679
HF Energy-386.978407
Nuclear repulsion energy39.585627
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 PBEPBE/3-21G
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 815 808 28.38      

Unscaled Zero Point Vibrational Energy (zpe) 407.7 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 404.0 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 PBEPBE/3-21G
B
0.52515

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.659
F2 0.000 0.000 -1.025

Atom - Atom Distances (Å)
  Si1 F2
Si11.6844
F21.6844

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.312      
2 F -0.312      


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 0.607 0.607
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.549 0.000 0.000
y 0.000 -15.442 0.000
z 0.000 0.000 -19.722
Traceless
 xyz
x -1.968 0.000 0.000
y 0.000 4.194 0.000
z 0.000 0.000 -2.226
Polar
3z2-r2-4.452
x2-y2-4.107
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.823 0.000 0.000
y 0.000 2.888 0.000
z 0.000 0.000 3.470


<r2> (average value of r2) Å2
<r2> 26.933
(<r2>)1/2 5.190