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

using model chemistry: B1B95/cc-pCVTZ

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 B1B95/cc-pCVTZ
 hartrees
Energy at 0K-389.370255
Energy at 298.15K-389.369539
HF Energy-389.370255
Nuclear repulsion energy41.381934
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 B1B95/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 850 850 122.16      

Unscaled Zero Point Vibrational Energy (zpe) 424.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 424.8 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 B1B95/cc-pCVTZ
B
0.57389

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.630
F2 0.000 0.000 -0.981

Atom - Atom Distances (Å)
  Si1 F2
Si11.6112
F21.6112

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.261      
2 F -0.261      


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 0.912 0.912
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.362 0.000 0.000
y 0.000 -19.661 0.000
z 0.000 0.000 -18.984
Traceless
 xyz
x 3.961 0.000 0.000
y 0.000 -2.489 0.000
z 0.000 0.000 -1.472
Polar
3z2-r2-2.944
x2-y24.300
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.771 0.000 0.000
y 0.000 4.343 0.000
z 0.000 0.000 3.858


<r2> (average value of r2) Å2
<r2> 25.466
(<r2>)1/2 5.046