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

using model chemistry: HSEh1PBE/cc-pVDZ

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 HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-389.111543
Energy at 298.15K-389.110822
HF Energy-389.111543
Nuclear repulsion energy40.111286
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 HSEh1PBE/cc-pVDZ
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 838 806 92.84      

Unscaled Zero Point Vibrational Energy (zpe) 418.9 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 403.0 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 HSEh1PBE/cc-pVDZ
B
0.53919

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.650
F2 0.000 0.000 -1.012

Atom - Atom Distances (Å)
  Si1 F2
Si11.6623
F21.6623

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.329      
2 F -0.329      


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 -19.469 0.000 0.000
y 0.000 -15.280 0.000
z 0.000 0.000 -18.978
Traceless
 xyz
x -2.340 0.000 0.000
y 0.000 3.944 0.000
z 0.000 0.000 -1.604
Polar
3z2-r2-3.207
x2-y2-4.189
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.259 0.000 0.000
y 0.000 3.182 0.000
z 0.000 0.000 3.439


<r2> (average value of r2) Å2
<r2> 26.323
(<r2>)1/2 5.131