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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: QCISD/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/6-311G*
 hartrees
Energy at 0K-588.816729
Energy at 298.15K 
HF Energy-588.110688
Nuclear repulsion energy187.080485
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/6-311G*
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 2387 2286 68.44      
2 A1 858 822 94.13      
3 A1 424 406 87.51      
4 E 1019 975 297.93      
5 E 867 830 19.80      
4 E 1019 975 297.93      
5 E 867 830 19.79      
6 E 309 295 16.13      
6 E 309 295 16.13      

Unscaled Zero Point Vibrational Energy (zpe) 4028.8 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3857.2 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/6-311G*
ABC
0.23455 0.23455 0.13480

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.328
H2 0.000 0.000 1.787
F3 0.000 1.481 -0.236
F4 1.283 -0.741 -0.236
F5 -1.283 -0.741 -0.236

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45851.58521.58521.5852
H21.45852.50742.50742.5074
F31.58522.50742.56562.5656
F41.58522.50742.56562.5656
F51.58522.50742.56562.5656

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.865 H2 Si1 F4 110.865
H2 Si1 F5 110.865 F3 Si1 F4 108.042
F3 Si1 F5 108.042 F4 Si1 F5 108.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability