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

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-489.169542
Energy at 298.15K 
HF Energy-489.169542
Nuclear repulsion energy95.393423
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/SDD
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 771 771 120.65 8.55 0.37 0.54
2 A1 304 304 20.63 1.23 0.62 0.77
3 B2 769 769 138.20 7.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 921.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 921.9 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/SDD
ABC
0.83150 0.27343 0.20577

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.631
F2 0.000 1.274 -0.491
F3 0.000 -1.274 -0.491

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.69731.6973
F21.69732.5476
F31.69732.5476

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 97.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.050      
2 F -0.525      
3 F -0.525      


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 2.566 2.566
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.097 0.000 0.000
y 0.000 -27.546 0.000
z 0.000 0.000 -23.732
Traceless
 xyz
x 6.542 0.000 0.000
y 0.000 -6.132 0.000
z 0.000 0.000 -0.410
Polar
3z2-r2-0.820
x2-y28.450
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.110 0.000 0.000
y 0.000 3.932 0.000
z 0.000 0.000 3.099


<r2> (average value of r2) Å2
<r2> 53.766
(<r2>)1/2 7.333