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

using model chemistry: B2PLYP/6-31G**

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 B2PLYP/6-31G**
 hartrees
Energy at 0K-389.087556
Energy at 298.15K-389.086844
HF Energy-389.010897
Nuclear repulsion energy41.026665
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 B2PLYP/6-31G**
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 875 875 92.94      

Unscaled Zero Point Vibrational Energy (zpe) 437.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 437.4 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 B2PLYP/6-31G**
B
0.56408

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.636
F2 0.000 0.000 -0.989

Atom - Atom Distances (Å)
  Si1 F2
Si11.6252
F21.6252

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.385      
2 F -0.385      


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 0.971 0.971
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.247 0.000 0.000
y 0.000 -19.599 0.000
z 0.000 0.000 -19.030
Traceless
 xyz
x 4.067 0.000 0.000
y 0.000 -2.460 0.000
z 0.000 0.000 -1.607
Polar
3z2-r2-3.215
x2-y24.351
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.039 0.000 0.000
y 0.000 3.448 0.000
z 0.000 0.000 3.310


<r2> (average value of r2) Å2
<r2> 25.686
(<r2>)1/2 5.068