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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-390.527294
Energy at 298.15K 
HF Energy-390.176667
Nuclear repulsion energy61.453542
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)/aug-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 2250 2166 0.00      
2 A1 977 940 0.00      
3 A1 826 795 0.00      
4 E 2263 2179 0.00      
5 E 2263 2179 0.00      
6 E 955 919 0.00      
7 E 954 918 0.00      
8 E 719 692 0.00      
9 E 719 692 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5963.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5739.8 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)/aug-cc-pVDZ
ABC
2.77705 0.44744 0.44744

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.521
F2 0.000 0.000 -1.136
H3 0.000 1.417 0.974
H4 -1.227 -0.708 0.974
H5 1.227 -0.708 0.974

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.65671.48771.48771.4877
F21.65672.54162.54162.5416
H31.48772.54162.45422.4542
H41.48772.54162.45422.4542
H51.48772.54162.45422.4542

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.737 F2 Si1 H4 107.737
F2 Si1 H5 107.737 H3 Si1 H4 111.149
H3 Si1 H5 111.149 H4 Si1 H5 111.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability