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

using model chemistry: ROMP2/aug-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/aug-cc-pCVTZ
 hartrees
Energy at 0K-388.762561
Energy at 298.15K 
HF Energy-388.415118
Nuclear repulsion energy41.176930
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/aug-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 835 835        

Unscaled Zero Point Vibrational Energy (zpe) 417.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 417.3 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/aug-cc-pCVTZ
B
0.56833

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.634
F2 0.000 0.000 -0.986

Atom - Atom Distances (Å)
  Si1 F2
Si11.6191
F21.6191

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/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.572      
2 F -0.572      


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> 26.015
(<r2>)1/2 5.101