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

using model chemistry: wB97X-D/SDD

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 wB97X-D/SDD
 hartrees
Energy at 0K-389.247118
Energy at 298.15K-389.246365
HF Energy-389.247118
Nuclear repulsion energy38.935985
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 wB97X-D/SDD
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 751 751 95.97      

Unscaled Zero Point Vibrational Energy (zpe) 375.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 375.3 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 wB97X-D/SDD
B
0.50805

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.670
F2 0.000 0.000 -1.042

Atom - Atom Distances (Å)
  Si1 F2
Si11.7125
F21.7125

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.522      
2 F -0.522      


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 2.034 2.034
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.219 0.000 0.000
y 0.000 -15.027 0.000
z 0.000 0.000 -20.427
Traceless
 xyz
x -1.492 0.000 0.000
y 0.000 4.796 0.000
z 0.000 0.000 -3.304
Polar
3z2-r2-6.608
x2-y2-4.192
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.808 0.000 0.000
y 0.000 2.853 0.000
z 0.000 0.000 3.572


<r2> (average value of r2) Å2
<r2> 27.448
(<r2>)1/2 5.239