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

using model chemistry: LSDA/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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-387.973483
Energy at 298.15K-387.972763
HF Energy-387.973483
Nuclear repulsion energy40.221371
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 LSDA/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 842 832 74.12      

Unscaled Zero Point Vibrational Energy (zpe) 420.8 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 416.2 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 LSDA/cc-pVDZ
B
0.54215

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.649
F2 0.000 0.000 -1.009

Atom - Atom Distances (Å)
  Si1 F2
Si11.6577
F21.6577

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.252      
2 F -0.252      


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 1.028 1.028
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.467 0.000 0.000
y 0.000 -19.562 0.000
z 0.000 0.000 -18.563
Traceless
 xyz
x 3.595 0.000 0.000
y 0.000 -2.547 0.000
z 0.000 0.000 -1.048
Polar
3z2-r2-2.095
x2-y24.095
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.130 0.000 0.000
y 0.000 3.235 0.000
z 0.000 0.000 3.508


<r2> (average value of r2) Å2
<r2> 26.212
(<r2>)1/2 5.120