return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiF3 (Silicon trifluoride radical)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at QCISD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-588.548051
Energy at 298.15K-588.549033
HF Energy-587.548079
Nuclear repulsion energy176.310619
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-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 835 835        
2 A1 398 398        
3 E 964 964        
3 E 964 964        
4 E 283 283        
4 E 283 283        

Unscaled Zero Point Vibrational Energy (zpe) 1863.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1863.4 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-pVTZ
ABC
0.24610 0.24610 0.13525

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.378
F2 0.000 1.479 -0.196
F3 1.281 -0.739 -0.196
F4 -1.281 -0.739 -0.196

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.58631.58631.5863
F21.58632.56142.5614
F31.58632.56142.5614
F41.58632.56142.5614

picture of Silicon trifluoride radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.678 F2 Si1 F4 107.678
F3 Si1 F4 107.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability