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

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-589.291645
Energy at 298.15K-589.292529
HF Energy-589.291645
Nuclear repulsion energy173.427451
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 B3LYP/TZVP
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 792 765 76.81      
2 A1 382 369 61.05      
3 E 911 880 201.26      
3 E 911 880 201.26      
4 E 266 257 12.07      
4 E 266 257 12.08      

Unscaled Zero Point Vibrational Energy (zpe) 1764.5 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 1703.4 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 B3LYP/TZVP
ABC
0.23813 0.23813 0.13097

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.386
F2 0.000 1.503 -0.200
F3 1.301 -0.751 -0.200
F4 -1.301 -0.751 -0.200

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.61281.61281.6128
F21.61282.60292.6029
F31.61282.60292.6029
F41.61282.60292.6029

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 107.596 F2 Si1 F4 107.596
F3 Si1 F4 107.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.862      
2 F -0.287      
3 F -0.287      
4 F -0.287      


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 1.557 1.557
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.485 0.000 0.000
y 0.000 -29.485 0.000
z 0.000 0.000 -25.177
Traceless
 xyz
x -2.154 0.000 0.000
y 0.000 -2.154 0.000
z 0.000 0.000 4.309
Polar
3z2-r28.618
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 3.503 0.000 0.000
y 0.000 3.503 0.000
z 0.000 0.000 2.652


<r2> (average value of r2) Å2
<r2> 81.655
(<r2>)1/2 9.036