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

using model chemistry: B2PLYP=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 B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-585.560125
Energy at 298.15K-585.561080
HF Energy-585.424264
Nuclear repulsion energy171.646378
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=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 831 791 32.74      
2 A1 379 361 65.64      
3 E 988 940 83.01      
3 E 988 940 83.02      
4 E 280 266 13.56      
4 E 280 266 13.56      

Unscaled Zero Point Vibrational Energy (zpe) 1872.9 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1783.0 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=FULL/3-21G
ABC
0.23335 0.23335 0.12975

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.410
F2 0.000 1.510 -0.213
F3 1.308 -0.755 -0.213
F4 -1.308 -0.755 -0.213

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.63321.63321.6332
F21.63322.61512.6151
F31.63322.61512.6151
F41.63322.61512.6151

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 106.372 F2 Si1 F4 106.372
F3 Si1 F4 106.372
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability