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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD/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/aug-cc-pVDZ
 hartrees
Energy at 0K-390.519926
Energy at 298.15K 
HF Energy-390.176835
Nuclear repulsion energy61.578654
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2261 2179 31.65      
2 A1 983 947 187.14      
3 A1 836 805 85.44      
4 E 2273 2190 125.58      
5 E 2273 2190 125.58      
6 E 960 925 89.31      
7 E 960 925 89.31      
8 E 725 698 54.54      
9 E 725 698 54.54      

Unscaled Zero Point Vibrational Energy (zpe) 5997.9 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5778.4 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 CCSD/aug-cc-pVDZ
ABC
2.78209 0.44951 0.44951

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.520
F2 0.000 0.000 -1.133
H3 0.000 1.416 0.972
H4 -1.226 -0.708 0.972
H5 1.226 -0.708 0.972

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.65261.48631.48631.4863
F21.65262.53702.53702.5370
H31.48632.53702.45202.4520
H41.48632.53702.45202.4520
H51.48632.53702.45202.4520

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.731 F2 Si1 H4 107.731
F2 Si1 H5 107.731 H3 Si1 H4 111.154
H3 Si1 H5 111.154 H4 Si1 H5 111.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability