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

using model chemistry: PBEPBE/6-311G**

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/6-311G**
 hartrees
Energy at 0K-588.805800
Energy at 298.15K-588.806667
HF Energy-588.805800
Nuclear repulsion energy172.833370
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/6-311G**
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 778 771 60.44      
2 A1 373 370 51.11      
3 E 906 898 159.46      
3 E 906 898 159.43      
4 E 266 264 9.89      
4 E 266 264 9.89      

Unscaled Zero Point Vibrational Energy (zpe) 1748.1 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1732.2 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 PBEPBE/6-311G**
ABC
0.23650 0.23650 0.13007

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.387
F2 0.000 1.508 -0.201
F3 1.306 -0.754 -0.201
F4 -1.306 -0.754 -0.201

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.61831.61831.6183
F21.61832.61192.6119
F31.61832.61192.6119
F41.61832.61192.6119

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 107.601 F2 Si1 F4 107.601
F3 Si1 F4 107.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.048      
2 F -0.349      
3 F -0.349      
4 F -0.349      


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 1.426 1.426
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.061 0.000 0.000
y 0.000 -29.061 0.000
z 0.000 0.000 -24.846
Traceless
 xyz
x -2.107 0.000 0.000
y 0.000 -2.107 0.000
z 0.000 0.000 4.215
Polar
3z2-r28.430
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 3.355 0.000 0.000
y 0.000 3.355 0.000
z 0.000 0.000 2.456


<r2> (average value of r2) Å2
<r2> 81.853
(<r2>)1/2 9.047