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

using model chemistry: MP2/Def2TZVPP

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 MP2/Def2TZVPP
 hartrees
Energy at 0K-388.743809
Energy at 298.15K-388.743093
HF Energy-388.418915
Nuclear repulsion energy41.308422
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 MP2/Def2TZVPP
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 857 815 132.29      

Unscaled Zero Point Vibrational Energy (zpe) 428.4 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 407.7 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 MP2/Def2TZVPP
B
0.57185

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.630
F2 0.000 0.000 -0.980

Atom - Atom Distances (Å)
  Si1 F2
Si11.6107
F21.6107

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