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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-588.875026
Energy at 298.15K 
HF Energy-588.643728
Nuclear repulsion energy171.604021
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 B2PLYP=FULLultrafine/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 781 752 74.55      
2 A1 369 355 55.25      
3 E 903 869 189.41      
3 E 903 869 189.43      
4 E 256 247 10.85      
4 E 256 247 10.85      

Unscaled Zero Point Vibrational Energy (zpe) 1733.8 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 1668.5 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
ABC
0.23315 0.23315 0.12826

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 1.519 -0.202
F3 1.315 -0.759 -0.202
F4 -1.315 -0.759 -0.202

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.63001.63001.6300
F21.63002.63032.6303
F31.63002.63032.6303
F41.63002.63032.6303

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 107.572 F2 Si1 F4 107.572
F3 Si1 F4 107.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability