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

using model chemistry: CCSD(T)=FULL/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(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-388.679684
Energy at 298.15K-388.678951
HF Energy-388.376664
Nuclear repulsion energy39.900081
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(T)=FULL/aug-cc-pVDZ
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 796 773        

Unscaled Zero Point Vibrational Energy (zpe) 397.8 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 386.3 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 CCSD(T)=FULL/aug-cc-pVDZ
B
0.53363

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.654
F2 0.000 0.000 -1.017

Atom - Atom Distances (Å)
  Si1 F2
Si11.6709
F21.6709

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