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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-390.478946
Energy at 298.15K 
HF Energy-390.162398
Nuclear repulsion energy61.679472
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 CCD/cc-pVDZ
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 2284 2185 28.01      
2 A1 1021 977 247.58      
3 A1 870 832 42.76      
4 E 2294 2195 138.25      
5 E 2294 2195 138.25      
6 E 969 927 107.41      
7 E 969 927 107.41      
8 E 738 706 65.47      
9 E 738 706 65.47      

Unscaled Zero Point Vibrational Energy (zpe) 6088.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5824.7 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 CCD/cc-pVDZ
ABC
2.80680 0.45052 0.45052

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.518
F2 0.000 0.000 -1.132
H3 0.000 1.409 0.980
H4 -1.221 -0.705 0.980
H5 1.221 -0.705 0.980

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.64961.48351.48351.4835
F21.64962.53942.53942.5394
H31.48352.53942.44122.4412
H41.48352.53942.44122.4412
H51.48352.53942.44122.4412

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.181 F2 Si1 H4 108.181
F2 Si1 H5 108.181 H3 Si1 H4 110.730
H3 Si1 H5 110.730 H4 Si1 H5 110.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability