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

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-588.975105
Energy at 298.15K-588.976058
HF Energy-588.975105
Nuclear repulsion energy174.869200
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 B3PW91/6-31G*
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 832 796 61.16      
2 A1 398 381 57.46      
3 E 978 935 155.50      
3 E 978 935 155.47      
4 E 279 267 10.18      
4 E 279 267 10.18      

Unscaled Zero Point Vibrational Energy (zpe) 1870.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1789.9 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 B3PW91/6-31G*
ABC
0.24207 0.24207 0.13265

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.375
F2 0.000 1.493 -0.195
F3 1.293 -0.747 -0.195
F4 -1.293 -0.747 -0.195

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59831.59831.5983
F21.59832.58632.5863
F31.59832.58632.5863
F41.59832.58632.5863

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 108.010 F2 Si1 F4 108.010
F3 Si1 F4 108.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.057      
2 F -0.352      
3 F -0.352      
4 F -0.352      


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 1.275 1.275
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.158 0.000 0.000
y 0.000 -28.158 0.000
z 0.000 0.000 -24.397
Traceless
 xyz
x -1.881 0.000 0.000
y 0.000 -1.881 0.000
z 0.000 0.000 3.761
Polar
3z2-r27.523
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 3.224 0.000 0.000
y 0.000 3.225 -0.000
z 0.000 -0.000 2.400


<r2> (average value of r2) Å2
<r2> 80.001
(<r2>)1/2 8.944