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

using model chemistry: ROMP2/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 ROMP2/cc-pCVTZ
 hartrees
Energy at 0K-388.750694
Energy at 298.15K-388.749979
HF Energy-388.411899
Nuclear repulsion energy41.319528
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 ROMP2/cc-pCVTZ
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 856 856        

Unscaled Zero Point Vibrational Energy (zpe) 428.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 428.1 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 ROMP2/cc-pCVTZ
B
0.57204

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.632
F2 0.000 0.000 -0.982

Atom - Atom Distances (Å)
  Si1 F2
Si11.6138
F21.6138

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.375      
2 F -0.375      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 25.742
(<r2>)1/2 5.074