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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-390.499844
Energy at 298.15K 
HF Energy-390.192899
Nuclear repulsion energy62.630335
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 QCISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2256 2160 31.61      
2 A1 1031 987 282.53      
3 A1 877 839 52.97      
4 E 2260 2164 148.32      
5 E 2260 2164 148.32      
6 E 966 925 112.95      
7 E 966 925 112.95      
8 E 750 718 70.07      
9 E 750 718 70.07      

Unscaled Zero Point Vibrational Energy (zpe) 6057.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5799.5 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 QCISD/6-311G*
ABC
2.82793 0.46728 0.46728

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.504
F2 0.000 0.000 -1.110
H3 0.000 1.404 0.977
H4 -1.216 -0.702 0.977
H5 1.216 -0.702 0.977

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61471.48141.48141.4814
F21.61472.51532.51532.5153
H31.48142.51532.43202.4320
H41.48142.51532.43202.4320
H51.48142.51532.43202.4320

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.586 F2 Si1 H4 108.586
F2 Si1 H5 108.586 H3 Si1 H4 110.341
H3 Si1 H5 110.341 H4 Si1 H5 110.341
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability