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

using model chemistry: PBEPBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-580.878449
Energy at 298.15K-580.879029
HF Energy-580.878449
Nuclear repulsion energy168.850440
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 PBEPBE/STO-3G
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 776 709 1.66      
2 A1 338 308 9.47      
3 E 848 775 39.70      
3 E 848 775 39.70      
4 E 259 237 4.06      
4 E 259 237 4.06      

Unscaled Zero Point Vibrational Energy (zpe) 1664.3 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 1520.5 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 PBEPBE/STO-3G
ABC
0.22596 0.22596 0.13126

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.490
F2 0.000 1.501 -0.254
F3 1.300 -0.751 -0.254
F4 -1.300 -0.751 -0.254

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.67541.67541.6754
F21.67542.60002.6000
F31.67542.60002.6000
F41.67542.60002.6000

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 101.783 F2 Si1 F4 101.783
F3 Si1 F4 101.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.549      
2 F -0.183      
3 F -0.183      
4 F -0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.772 0.772
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.790 0.000 0.000
y 0.000 -23.790 0.000
z 0.000 0.000 -21.597
Traceless
 xyz
x -1.097 0.000 0.000
y 0.000 -1.097 0.000
z 0.000 0.000 2.193
Polar
3z2-r24.386
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.164 0.000 0.000
y 0.000 2.163 0.000
z 0.000 0.000 1.546


<r2> (average value of r2) Å2
<r2> 80.347
(<r2>)1/2 8.964