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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-589.074210
Energy at 298.15K 
HF Energy-588.175217
Nuclear repulsion energy187.558646
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 CCSD(T)/cc-pVTZ
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 2392 2332 0.00      
2 A1 856 835 0.00      
3 A1 421 410 0.00      
4 E 1007 981 0.00      
4 E 1006 981 0.00      
5 E 850 828 0.00      
5 E 850 828 0.00      
6 E 302 295 0.00      
6 E 302 295 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3992.8 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 3892.2 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 CCSD(T)/cc-pVTZ
ABC
0.23577 0.23577 0.13524

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.324
H2 0.000 0.000 1.781
F3 0.000 1.479 -0.234
F4 1.281 -0.739 -0.234
F5 -1.281 -0.739 -0.234

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45711.58051.58051.5805
H21.45712.49932.49932.4993
F31.58052.49932.56142.5614
F41.58052.49932.56142.5614
F51.58052.49932.56142.5614

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.665 H2 Si1 F4 110.665
H2 Si1 F5 110.665 F3 Si1 F4 108.252
F3 Si1 F5 108.252 F4 Si1 F5 108.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability