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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD/aug-cc-pVQZ
 hartrees
Energy at 0K-390.682160
Energy at 298.15K 
HF Energy-390.242685
Nuclear repulsion energy63.193372
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 CCSD/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVQZ
ABC
2.84350 0.47702 0.47702

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.500
F2 0.000 0.000 -1.098
H3 0.000 1.400 0.962
H4 -1.213 -0.700 0.962
H5 1.213 -0.700 0.962

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.59771.47471.47471.4747
F21.59772.49102.49102.4910
H31.47472.49102.42542.4254
H41.47472.49102.42542.4254
H51.47472.49102.42542.4254

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.275 F2 Si1 H4 108.275
F2 Si1 H5 108.275 H3 Si1 H4 110.641
H3 Si1 H5 110.641 H4 Si1 H5 110.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability