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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-390.544251
Energy at 298.15K 
HF Energy-390.210549
Nuclear repulsion energy62.536456
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/TZVP
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 2305 2186 31.81      
2 A1 1002 950 257.90      
3 A1 869 824 81.63      
4 E 2314 2194 147.57      
5 E 2314 2194 147.57      
6 E 979 928 114.61      
7 E 979 928 114.61      
8 E 732 694 65.43      
9 E 732 694 65.43      

Unscaled Zero Point Vibrational Energy (zpe) 6113.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5795.4 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 CCD/TZVP
ABC
2.83801 0.46499 0.46499

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.508
F2 0.000 0.000 -1.113
H3 0.000 1.402 0.967
H4 -1.214 -0.701 0.967
H5 1.214 -0.701 0.967

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.62171.47461.47461.4746
F21.62172.50812.50812.5081
H31.47462.50812.42772.4277
H41.47462.50812.42772.4277
H51.47462.50812.42772.4277

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.103 F2 Si1 H4 108.103
F2 Si1 H5 108.103 H3 Si1 H4 110.804
H3 Si1 H5 110.804 H4 Si1 H5 110.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability