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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCD/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-390.645001
Energy at 298.15K 
HF Energy-390.233354
Nuclear repulsion energy63.220044
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/aug-cc-pV(T+d)Z
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 2285 2285 32.61      
2 A1 1010 1010 204.58      
3 A1 889 889 72.54      
4 E 2287 2287 139.86      
4 E 2287 2287 139.86      
5 E 986 986 91.55      
5 E 986 986 91.55      
6 E 744 744 59.14      
6 E 744 744 59.14      

Unscaled Zero Point Vibrational Energy (zpe) 6107.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6107.5 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 CCD/aug-cc-pV(T+d)Z
ABC
2.84843 0.47734 0.47734

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.499
F2 0.000 0.000 -1.098
H3 0.000 1.399 0.963
H4 -1.212 -0.700 0.963
H5 1.212 -0.700 0.963

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.59701.47391.47391.4739
F21.59702.49092.49092.4909
H31.47392.49092.42332.4233
H41.47392.49092.42332.4233
H51.47392.49092.42332.4233

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.340 F2 Si1 H4 108.340
F2 Si1 H5 108.340 H3 Si1 H4 110.579
H3 Si1 H5 110.579 H4 Si1 H5 110.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability