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All results from a given calculation for SiF2 (Silicon difluoride)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.235656
HF Energy-0.235656
Nuclear repulsion energy57.376508
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 PM6
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 527 559 0.00      
2 A1 74 79 13.68      
3 B2 729 774 155.38      

Unscaled Zero Point Vibrational Energy (zpe) 664.7 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 706.2 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 PM6
B
0.18349

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.521
F2 0.000 1.296 -0.405
F3 0.000 -1.296 -0.405

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.59251.5925
F21.59252.5922
F31.59252.5922

picture of Silicon difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability