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

using model chemistry: CISD/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 CISD/cc-pCVTZ
 hartrees
Energy at 0K-388.739179
Energy at 298.15K-388.738471
HF Energy-388.417533
Nuclear repulsion energy41.618538
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 CISD/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 879 879 135.11      

Unscaled Zero Point Vibrational Energy (zpe) 439.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 439.3 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 CISD/cc-pCVTZ
B
0.58047

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.627
F2 0.000 0.000 -0.975

Atom - Atom Distances (Å)
  Si1 F2
Si11.6021
F21.6021

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability