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

using model chemistry: MP3=FULL/TZVP

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 MP3=FULL/TZVP
 hartrees
Energy at 0K-388.725502
Energy at 298.15K-388.724784
HF Energy-388.402827
Nuclear repulsion energy40.947414
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 MP3=FULL/TZVP
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 848 792 157.28      

Unscaled Zero Point Vibrational Energy (zpe) 424.0 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 395.9 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 MP3=FULL/TZVP
B
0.56190

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.637
F2 0.000 0.000 -0.991

Atom - Atom Distances (Å)
  Si1 F2
Si11.6283
F21.6283

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