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

using model chemistry: wB97X-D/cc-pV(T+d)Z

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 wB97X-D/cc-pV(T+d)Z
 hartrees
Energy at 0K-389.323642
Energy at 298.15K-389.322921
HF Energy-389.323642
Nuclear repulsion energy41.378907
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 wB97X-D/cc-pV(T+d)Z
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 834 834 127.41      

Unscaled Zero Point Vibrational Energy (zpe) 417.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 417.2 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 wB97X-D/cc-pV(T+d)Z
B
0.57380

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.631
F2 0.000 0.000 -0.981

Atom - Atom Distances (Å)
  Si1 F2
Si11.6114
F21.6114

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.275      
2 F -0.275      


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 0.861 0.861
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.366 0.000 0.000
y 0.000 -19.737 0.000
z 0.000 0.000 -19.148
Traceless
 xyz
x 4.076 0.000 0.000
y 0.000 -2.480 0.000
z 0.000 0.000 -1.596
Polar
3z2-r2-3.193
x2-y24.371
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.866 0.000 0.000
y 0.000 4.255 0.000
z 0.000 0.000 3.907


<r2> (average value of r2) Å2
<r2> 25.519
(<r2>)1/2 5.052