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

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-584.646334
Energy at 298.15K-584.647347
HF Energy-584.241884
Nuclear repulsion energy171.952668
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 MP2=FULL/3-21G
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 855 816 46.14      
2 A1 395 377 84.06      
3 E 1015 969 98.64      
3 E 1015 969 98.64      
4 E 290 277 17.01      
4 E 290 277 17.01      

Unscaled Zero Point Vibrational Energy (zpe) 1929.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1842.3 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 MP2=FULL/3-21G
ABC
0.23416 0.23416 0.12982

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.404
F2 0.000 1.509 -0.210
F3 1.307 -0.755 -0.210
F4 -1.307 -0.755 -0.210

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.62931.62931.6293
F21.62932.61442.6144
F31.62932.61442.6144
F41.62932.61442.6144

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 106.695 F2 Si1 F4 106.695
F3 Si1 F4 106.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability