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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-390.535658
Energy at 298.15K 
HF Energy-390.200321
Nuclear repulsion energy62.831378
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
4/u)
Dep P Dep U
1 A1 2328 2221 34.08      
2 A1 1055 1007 295.95      
3 A1 885 844 60.50      
4 E 2330 2223 160.27      
5 E 2330 2223 160.27      
6 E 995 949 129.35      
7 E 995 949 129.35      
8 E 761 726 76.49      
9 E 761 726 76.49      

Unscaled Zero Point Vibrational Energy (zpe) 6219.9 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 5934.4 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
2.86916 0.46940 0.46940

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 -1.108
H3 0.000 1.394 0.974
H4 -1.207 -0.697 0.974
H5 1.207 -0.697 0.974

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61181.47131.47131.4713
F21.61182.50602.50602.5060
H31.47132.50602.41452.4145
H41.47132.50602.41452.4145
H51.47132.50602.41452.4145

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.657 F2 Si1 H4 108.657
F2 Si1 H5 108.657 H3 Si1 H4 110.273
H3 Si1 H5 110.273 H4 Si1 H5 110.273
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability