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: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-587.968868
Energy at 298.15K-587.969877
HF Energy-587.379999
Nuclear repulsion energy174.913340
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/6-31G*
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 854 806 72.32      
2 A1 413 390 71.36      
3 E 998 943 172.93      
3 E 998 943 172.93      
4 E 290 274 12.98      
4 E 290 274 12.98      

Unscaled Zero Point Vibrational Energy (zpe) 1921.3 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1814.3 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/6-31G*
ABC
0.24219 0.24219 0.13265

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.374
F2 0.000 1.493 -0.194
F3 1.293 -0.747 -0.194
F4 -1.293 -0.747 -0.194

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59771.59771.5977
F21.59772.58632.5863
F31.59772.58632.5863
F41.59772.58632.5863

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 108.068 F2 Si1 F4 108.068
F3 Si1 F4 108.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability