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All results from a given calculation for SiF4 (Silicon tetrafluoride)

using model chemistry: MP2/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-688.268767
Energy at 298.15K 
Nuclear repulsion energy271.066730
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/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pV(T+d)Z
ABC
0.13587 0.13587 0.13587

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
F2 0.904 0.904 0.904
F3 -0.904 -0.904 0.904
F4 -0.904 0.904 -0.904
F5 0.904 -0.904 -0.904

Atom - Atom Distances (Å)
  Si1 F2 F3 F4 F5
Si11.56491.56491.56491.5649
F21.56492.55552.55552.5555
F31.56492.55552.55552.5555
F41.56492.55552.55552.5555
F51.56492.55552.55552.5555

picture of Silicon tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 109.471 F2 Si1 F4 109.471
F2 Si1 F5 109.471 F3 Si1 F4 109.471
F3 Si1 F5 109.471 F4 Si1 F5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability