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

using model chemistry: QCISD(T)=FULL/6-31+G**

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(T)=FULL/6-31+G**
 hartrees
Energy at 0K-588.038659
Energy at 298.15K-588.039620
HF Energy-587.398000
Nuclear repulsion energy173.722751
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(T)=FULL/6-31+G**
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 818 818        
2 A1 400 400        
3 E 952 952        
3 E 952 952        
4 E 283 283        
4 E 282 282        

Unscaled Zero Point Vibrational Energy (zpe) 1842.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1842.8 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(T)=FULL/6-31+G**
ABC
0.23890 0.23890 0.13096

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.379
F2 0.000 1.503 -0.196
F3 1.302 -0.751 -0.196
F4 -1.302 -0.751 -0.196

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.60901.60901.6090
F21.60902.60302.6030
F31.60902.60302.6030
F41.60902.60302.6030

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 107.975 F2 Si1 F4 107.975
F3 Si1 F4 107.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability