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

using model chemistry: CCSD/aug-cc-pVDZ

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 CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-388.662822
Energy at 298.15K-388.662090
HF Energy-388.376805
Nuclear repulsion energy40.004987
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 CCSD/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 802 773 150.83      

Unscaled Zero Point Vibrational Energy (zpe) 400.9 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 386.2 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 CCSD/aug-cc-pVDZ
B
0.53633

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.652
F2 0.000 0.000 -1.015

Atom - Atom Distances (Å)
  Si1 F2
Si11.6667
F21.6667

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