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

using model chemistry: B3LYP/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 B3LYP/cc-pVDZ
 hartrees
Energy at 0K-389.324607
Energy at 298.15K-389.323884
HF Energy-389.324607
Nuclear repulsion energy40.026502
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 B3LYP/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 829 805 89.41      

Unscaled Zero Point Vibrational Energy (zpe) 414.7 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 402.2 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 B3LYP/cc-pVDZ
B
0.53691

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.652
F2 0.000 0.000 -1.014

Atom - Atom Distances (Å)
  Si1 F2
Si11.6658
F21.6658

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.321      
2 F -0.321      


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 1.235 1.235
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.272 0.000 0.000
y 0.000 -19.462 0.000
z 0.000 0.000 -18.923
Traceless
 xyz
x 3.921 0.000 0.000
y 0.000 -2.364 0.000
z 0.000 0.000 -1.556
Polar
3z2-r2-3.113
x2-y24.190
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.135 0.000 0.000
y 0.000 3.218 0.000
z 0.000 0.000 3.441


<r2> (average value of r2) Å2
<r2> 26.373
(<r2>)1/2 5.135