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

using model chemistry: CCSD=FULL/cc-pCVTZ

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=FULL/cc-pCVTZ
 hartrees
Energy at 0K-588.893463
Energy at 298.15K-588.894522
HF Energy-587.549686
Nuclear repulsion energy177.624601
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=FULL/cc-pCVTZ
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 855 855 78.15      
2 A1 419 419 66.33      
3 E 989 989 186.71      
3 E 989 989 186.71      
4 E 297 297 11.63      
4 E 297 297 11.63      

Unscaled Zero Point Vibrational Energy (zpe) 1923.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1923.5 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=FULL/cc-pCVTZ
ABC
0.24976 0.24976 0.13681

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pCVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.369
F2 0.000 1.470 -0.191
F3 1.273 -0.735 -0.191
F4 -1.273 -0.735 -0.191

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.57341.57341.5734
F21.57342.54672.5467
F31.57342.54672.5467
F41.57342.54672.5467

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 108.053 F2 Si1 F4 108.053
F3 Si1 F4 108.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability