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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-588.142831
Energy at 298.15K-588.143733
HF Energy-587.428189
Nuclear repulsion energy172.142499
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/aug-cc-pVDZ
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 807 807 82.39      
2 A1 382 382 62.34      
3 E 930 930 197.04      
3 E 930 930 197.05      
4 E 266 266 12.14      
4 E 266 266 12.14      

Unscaled Zero Point Vibrational Energy (zpe) 1791.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1791.2 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=FULL/aug-cc-pVDZ
ABC
0.23462 0.23462 0.12914

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.390
F2 0.000 1.513 -0.202
F3 1.311 -0.757 -0.202
F4 -1.311 -0.757 -0.202

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.62511.62511.6251
F21.62512.62132.6213
F31.62512.62132.6213
F41.62512.62132.6213

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 107.508 F2 Si1 F4 107.508
F3 Si1 F4 107.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability