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

using model chemistry: MP2/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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-588.121531
Energy at 298.15K-588.122404
HF Energy-587.427143
Nuclear repulsion energy171.232302
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/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 788 756 79.43      
2 A1 378 363 60.52      
3 E 909 872 196.70      
3 E 909 872 196.70      
4 E 263 252 11.74      
4 E 263 252 11.74      

Unscaled Zero Point Vibrational Energy (zpe) 1755.1 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1683.2 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 MP2/aug-cc-pVDZ
ABC
0.23213 0.23213 0.12748

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.388
F2 0.000 1.523 -0.201
F3 1.319 -0.762 -0.201
F4 -1.319 -0.762 -0.201

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.63301.63301.6330
F21.63302.63832.6383
F31.63302.63832.6383
F41.63302.63832.6383

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 107.764 F2 Si1 F4 107.764
F3 Si1 F4 107.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability