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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-390.245072
Energy at 298.15K 
HF Energy-390.060763
Nuclear repulsion energy60.094858
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 CID/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 2208 2065 41.85      
2 A1 1003 938 265.99      
3 A1 811 759 28.69      
4 E 2224 2080 180.54      
5 E 2224 2080 180.54      
6 E 935 874 113.20      
7 E 935 874 113.20      
8 E 710 664 68.35      
9 E 710 664 68.35      

Unscaled Zero Point Vibrational Energy (zpe) 5879.4 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5498.4 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 CID/6-31G
ABC
2.73954 0.42465 0.42465

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.536
F2 0.000 0.000 -1.168
H3 0.000 1.427 1.004
H4 -1.235 -0.713 1.004
H5 1.235 -0.713 1.004

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.70311.50151.50151.5015
F21.70312.59802.59802.5980
H31.50152.59802.47102.4710
H41.50152.59802.47102.4710
H51.50152.59802.47102.4710

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.168 F2 Si1 H4 108.168
F2 Si1 H5 108.168 H3 Si1 H4 110.743
H3 Si1 H5 110.743 H4 Si1 H5 110.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability