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

using model chemistry: ROHF/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 ROHF/TZVP
 hartrees
Energy at 0K-587.516140
Energy at 298.15K-587.517218
HF Energy-587.516140
Nuclear repulsion energy177.508567
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 ROHF/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 886 886 109.37      
2 A1 429 429 92.44      
3 E 1006 1006 245.81      
3 E 1006 1006 245.81      
4 E 299 299 17.60      
4 E 299 299 17.60      

Unscaled Zero Point Vibrational Energy (zpe) 1962.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1962.6 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 ROHF/TZVP
ABC
0.24949 0.24949 0.13748

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.380
F2 0.000 1.467 -0.197
F3 1.270 -0.733 -0.197
F4 -1.270 -0.733 -0.197

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.57641.57641.5764
F21.57642.54052.5405
F31.57642.54052.5405
F41.57642.54052.5405

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 107.379 F2 Si1 F4 107.379
F3 Si1 F4 107.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.079      
2 F -0.360      
3 F -0.360      
4 F -0.360      


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 1.811 1.811
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.399 0.000 0.000
y 0.000 -29.401 0.002
z 0.000 0.002 -24.865
Traceless
 xyz
x -2.266 0.000 0.000
y 0.000 -2.269 0.002
z 0.000 0.002 4.535
Polar
3z2-r29.070
x2-y20.002
xy0.000
xz0.000
yz0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 78.581
(<r2>)1/2 8.865