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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-390.423785
Energy at 298.15K 
HF Energy-390.147580
Nuclear repulsion energy62.424910
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 CCSD(T)/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 2287 2201 0.00      
2 A1 1040 1001 0.00      
3 A1 894 860 0.00      
4 E 2297 2210 0.00      
5 E 2297 2210 0.00      
6 E 968 931 0.00      
7 E 968 931 0.00      
8 E 749 721 0.00      
9 E 749 721 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6125.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5893.0 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 CCSD(T)/6-31G*
ABC
2.81533 0.46410 0.46410

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -1.114
H3 0.000 1.407 0.987
H4 -1.219 -0.704 0.987
H5 1.219 -0.704 0.987

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61891.48781.48781.4878
F21.61892.52932.52932.5293
H31.48782.52932.43752.4375
H41.48782.52932.43752.4375
H51.48782.52932.43752.4375

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.933 F2 Si1 H4 108.933
F2 Si1 H5 108.933 H3 Si1 H4 110.004
H3 Si1 H5 110.004 H4 Si1 H5 110.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability