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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-391.113774
Energy at 298.15K 
HF Energy-390.936821
Nuclear repulsion energy62.937354
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 B2PLYP=FULL/6-311+G(3df,2p)
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 2287 32.28 273.08 0.03 0.06
2 A1 1005 1005 191.25 1.76 0.73 0.84
3 A1 856 856 77.28 5.46 0.28 0.44
4 E 2292 2292 135.95 51.69 0.75 0.86
4 E 2292 2292 135.96 51.71 0.75 0.86
5 E 981 981 87.80 7.46 0.75 0.86
5 E 981 981 87.80 7.46 0.75 0.86
6 E 731 731 54.12 6.26 0.75 0.86
6 E 731 731 54.12 6.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6077.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6077.8 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 B2PLYP=FULL/6-311+G(3df,2p)
ABC
2.85315 0.47185 0.47185

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.504
F2 0.000 0.000 -1.105
H3 0.000 1.398 0.963
H4 -1.211 -0.699 0.963
H5 1.211 -0.699 0.963

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60851.47151.47151.4715
F21.60852.49602.49602.4960
H31.47152.49602.42132.4213
H41.47152.49602.42132.4213
H51.47152.49602.42132.4213

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.191 F2 Si1 H4 108.191
F2 Si1 H5 108.191 H3 Si1 H4 110.720
H3 Si1 H5 110.720 H4 Si1 H5 110.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability