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

using model chemistry: QCISD/3-21G*

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 QCISD/3-21G*
 hartrees
Energy at 0K-386.573494
Energy at 298.15K-386.572801
HF Energy-386.385604
Nuclear repulsion energy41.323049
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 QCISD/3-21G*
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 957 920 62.15      

Unscaled Zero Point Vibrational Energy (zpe) 478.5 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 459.9 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 QCISD/3-21G*
B
0.57226

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.631
F2 0.000 0.000 -0.982

Atom - Atom Distances (Å)
  Si1 F2
Si11.6135
F21.6135

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