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

using model chemistry: QCISD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at QCISD/TZVP
 hartrees
Energy at 0K-588.209483
Energy at 298.15K-588.210428
HF Energy-587.515553
Nuclear repulsion energy174.540049
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 QCISD/TZVP
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 822 785 82.77      
2 A1 397 379 71.68      
3 E 946 904 209.81      
3 E 946 904 209.81      
4 E 275 262 14.30      
4 E 275 262 14.30      

Unscaled Zero Point Vibrational Energy (zpe) 1829.3 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 1747.5 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 QCISD/TZVP
ABC
0.24119 0.24119 0.13258

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.382
F2 0.000 1.494 -0.198
F3 1.294 -0.747 -0.198
F4 -1.294 -0.747 -0.198

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.60241.60241.6024
F21.60242.58702.5870
F31.60242.58702.5870
F41.60242.58702.5870

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 107.657 F2 Si1 F4 107.657
F3 Si1 F4 107.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability