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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

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)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-390.781384
Energy at 298.15K 
HF Energy-390.242705
Nuclear repulsion energy63.403501
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)=FULL/aug-cc-pVQZ
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 2344 2344 0.00      
2 A1 1004 1004 0.00      
3 A1 888 888 0.00      
4 E 2332 2332 0.00      
5 E 2331 2331 0.00      
6 E 980 980 0.00      
7 E 980 980 0.00      
8 E 732 732 0.00      
9 E 732 732 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6161.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6161.1 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)=FULL/aug-cc-pVQZ
ABC
2.89258 0.47903 0.47903

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.499
F2 0.000 0.000 -1.096
H3 0.000 1.388 0.959
H4 -1.202 -0.694 0.959
H5 1.202 -0.694 0.959

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.59561.46261.46261.4626
F21.59562.48052.48052.4805
H31.46262.48052.40472.4047
H41.46262.48052.40472.4047
H51.46262.48052.40472.4047

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.331 F2 Si1 H4 108.331
F2 Si1 H5 108.331 H3 Si1 H4 110.587
H3 Si1 H5 110.587 H4 Si1 H5 110.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability