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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-390.505737
Energy at 298.15K 
HF Energy-390.192803
Nuclear repulsion energy62.566119
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 QCISD(T)/6-311G*
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 2245 2162 0.00      
2 A1 1028 990 0.00      
3 A1 872 840 0.00      
4 E 2251 2167 0.00      
5 E 2251 2167 0.00      
6 E 961 926 0.00      
7 E 961 925 0.00      
8 E 747 719 0.00      
9 E 747 719 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6031.3 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 5806.9 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 QCISD(T)/6-311G*
ABC
2.82464 0.46625 0.46625

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

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 -1.112
H3 0.000 1.405 0.979
H4 -1.217 -0.702 0.979
H5 1.217 -0.702 0.979

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61631.48271.48271.4827
F21.61632.51852.51852.5185
H31.48272.51852.43352.4335
H41.48272.51852.43352.4335
H51.48272.51852.43352.4335

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.640 F2 Si1 H4 108.640
F2 Si1 H5 108.640 H3 Si1 H4 110.290
H3 Si1 H5 110.290 H4 Si1 H5 110.290
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability