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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-390.476660
Energy at 298.15K 
HF Energy-390.193204
Nuclear repulsion energy62.908705
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 CID/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2314 2150 32.62      
2 A1 1055 980 301.77      
3 A1 896 832 61.20      
4 E 2314 2150 158.85      
5 E 2314 2150 158.85      
6 E 994 924 125.26      
7 E 994 924 125.26      
8 E 765 711 75.96      
9 E 765 711 75.96      

Unscaled Zero Point Vibrational Energy (zpe) 6205.8 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5765.8 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 CID/6-311G*
ABC
2.85046 0.47152 0.47152

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.502
F2 0.000 0.000 -1.105
H3 0.000 1.399 0.971
H4 -1.211 -0.699 0.971
H5 1.211 -0.699 0.971

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60761.47491.47491.4749
F21.60762.50312.50312.5031
H31.47492.50312.42242.4224
H41.47492.50312.42242.4224
H51.47492.50312.42242.4224

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.517 F2 Si1 H4 108.517
F2 Si1 H5 108.517 H3 Si1 H4 110.408
H3 Si1 H5 110.408 H4 Si1 H5 110.408
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability