return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-588.518702
Energy at 298.15K-588.519686
HF Energy-587.547878
Nuclear repulsion energy176.091616
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/aug-cc-pVTZ
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 834 793 79.19      
2 A1 399 380 63.95      
3 E 961 914 191.47      
3 E 961 914 191.47      
4 E 284 270 11.50      
4 E 284 270 11.50      

Unscaled Zero Point Vibrational Energy (zpe) 1861.5 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1771.0 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 MP2=FULL/aug-cc-pVTZ
ABC
0.24549 0.24549 0.13486

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.378
F2 0.000 1.481 -0.196
F3 1.283 -0.740 -0.196
F4 -1.283 -0.740 -0.196

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.58801.58801.5880
F21.58802.56512.5651
F31.58802.56512.5651
F41.58802.56512.5651

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 107.730 F2 Si1 F4 107.730
F3 Si1 F4 107.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability