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

using model chemistry: HF/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at HF/cc-pV(T+d)Z
 hartrees
Energy at 0K-587.550309
Energy at 298.15K-587.551454
HF Energy-587.550309
Nuclear repulsion energy179.745040
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 HF/cc-pV(T+d)Z
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 900 820 98.38      
2 A1 444 404 82.93      
3 E 1029 937 218.51      
3 E 1029 937 218.51      
4 E 316 287 14.24      
4 E 316 287 14.24      

Unscaled Zero Point Vibrational Energy (zpe) 2016.7 cm-1
Scaled (by 0.9103) Zero Point Vibrational Energy (zpe) 1835.8 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 HF/cc-pV(T+d)Z
ABC
0.25578 0.25578 0.14041

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.369
F2 0.000 1.451 -0.191
F3 1.257 -0.726 -0.191
F4 -1.257 -0.726 -0.191

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.55551.55551.5555
F21.55552.51382.5138
F31.55552.51382.5138
F41.55552.51382.5138

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 107.807 F2 Si1 F4 107.807
F3 Si1 F4 107.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.006      
2 F -0.335      
3 F -0.335      
4 F -0.335      


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 1.312 1.312
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.460 0.000 0.000
y 0.000 -28.460 0.000
z 0.000 0.000 -25.170
Traceless
 xyz
x -1.645 0.000 0.000
y 0.000 -1.645 0.000
z 0.000 0.000 3.290
Polar
3z2-r26.579
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 3.071 0.000 0.000
y 0.000 3.071 0.000
z 0.000 0.000 2.420


<r2> (average value of r2) Å2
<r2> 76.852
(<r2>)1/2 8.767