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

using model chemistry: HSEh1PBE/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-389.165090
Energy at 298.15K-389.164371
HF Energy-389.165090
Nuclear repulsion energy41.116621
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-pVTZ
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 840 807 122.56      

Unscaled Zero Point Vibrational Energy (zpe) 420.0 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 403.7 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-pVTZ
B
0.56655

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.635
F2 0.000 0.000 -0.987

Atom - Atom Distances (Å)
  Si1 F2
Si11.6216
F21.6216

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-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.267      
2 F -0.267      


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 0.913 0.913
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.429 0.000 0.000
y 0.000 -19.781 0.000
z 0.000 0.000 -19.164
Traceless
 xyz
x 4.044 0.000 0.000
y 0.000 -2.484 0.000
z 0.000 0.000 -1.559
Polar
3z2-r2-3.118
x2-y24.352
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.233 0.000 0.000
y 0.000 3.814 0.000
z 0.000 0.000 3.917


<r2> (average value of r2) Å2
<r2> 25.726
(<r2>)1/2 5.072