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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-390.423668
Energy at 298.15K 
HF Energy-390.147551
Nuclear repulsion energy62.385408
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 MP4/6-31G*
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 2299 2195 0.00      
2 A1 1047 999 0.00      
3 A1 889 849 0.00      
4 E 2310 2206 0.00      
5 E 2310 2206 0.00      
6 E 973 929 0.00      
7 E 972 928 0.00      
8 E 751 717 0.00      
9 E 751 717 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6150.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5872.7 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 MP4/6-31G*
ABC
2.82164 0.46315 0.46315

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.505
F2 0.000 0.000 -1.116
H3 0.000 1.406 0.989
H4 -1.217 -0.703 0.989
H5 1.217 -0.703 0.989

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.62081.48671.48671.4867
F21.62082.53102.53102.5310
H31.48672.53102.43482.4348
H41.48672.53102.43482.4348
H51.48672.53102.43482.4348

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.996 F2 Si1 H4 108.996
F2 Si1 H5 108.996 H3 Si1 H4 109.942
H3 Si1 H5 109.942 H4 Si1 H5 109.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability