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

using model chemistry: B2PLYP=FULLultrafine/aug-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 B2PLYP=FULLultrafine/aug-cc-pCVTZ
 hartrees
Energy at 0K-389.311396
Energy at 298.15K 
HF Energy-389.092712
Nuclear repulsion energy41.201012
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 B2PLYP=FULLultrafine/aug-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 826 826 137.44      

Unscaled Zero Point Vibrational Energy (zpe) 413.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 413.1 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 B2PLYP=FULLultrafine/aug-cc-pCVTZ
B
0.56888

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.633
F2 0.000 0.000 -0.985

Atom - Atom Distances (Å)
  Si1 F2
Si11.6183
F21.6183

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