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All results from a given calculation for SiF2 (Silicon difluoride)

using model chemistry: M06-2X/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/aug-cc-pCVTZ
 hartrees
Energy at 0K-489.299269
Energy at 298.15K 
HF Energy-489.299269
Nuclear repulsion energy100.871345
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 M06-2X/aug-cc-pCVTZ
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 863 863 142.71 3.47 0.69 0.81
2 A1 348 348 20.61 0.76 0.13 0.23
3 B2 869 869 182.49 5.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1040.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1040.1 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 M06-2X/aug-cc-pCVTZ
ABC
0.98363 0.29654 0.22785

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.580
F2 0.000 1.223 -0.451
F3 0.000 -1.223 -0.451

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.59991.5999
F21.59992.4463
F31.59992.4463

picture of Silicon difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 99.727
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.066      
2 F -0.533      
3 F -0.533      


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 1.337 1.337
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.820 0.000 0.000
y 0.000 -25.096 0.000
z 0.000 0.000 -23.574
Traceless
 xyz
x 4.515 0.000 0.000
y 0.000 -3.398 0.000
z 0.000 0.000 -1.116
Polar
3z2-r2-2.233
x2-y25.276
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.244 0.000 0.000
y 0.000 4.263 0.000
z 0.000 0.000 3.911


<r2> (average value of r2) Å2
<r2> 49.565
(<r2>)1/2 7.040