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

using model chemistry: wB97X-D/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 wB97X-D/6-311G*
 hartrees
Energy at 0K-589.141110
Energy at 298.15K-589.142059
HF Energy-589.141110
Nuclear repulsion energy174.784735
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 wB97X-D/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 818 818 76.30      
2 A1 396 396 67.11      
3 E 945 945 189.69      
3 E 945 945 189.68      
4 E 281 281 12.62      
4 E 281 281 12.62      

Unscaled Zero Point Vibrational Energy (zpe) 1832.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1832.2 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 wB97X-D/6-311G*
ABC
0.24189 0.24189 0.13325

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.386
F2 0.000 1.490 -0.200
F3 1.290 -0.745 -0.200
F4 -1.290 -0.745 -0.200

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.60081.60081.6008
F21.60082.58052.5805
F31.60082.58052.5805
F41.60082.58052.5805

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 107.414 F2 Si1 F4 107.414
F3 Si1 F4 107.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.174      
2 F -0.391      
3 F -0.391      
4 F -0.391      


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 1.651 1.651
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.131 0.000 0.000
y 0.000 -29.131 0.000
z 0.000 0.000 -24.507
Traceless
 xyz
x -2.312 0.000 0.000
y 0.000 -2.312 0.000
z 0.000 0.000 4.624
Polar
3z2-r29.248
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 3.072 0.000 0.000
y 0.000 3.074 -0.001
z 0.000 -0.001 2.210


<r2> (average value of r2) Å2
<r2> 80.325
(<r2>)1/2 8.962