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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-488.956755
Energy at 298.15K 
HF Energy-488.956755
Nuclear repulsion energy96.473867
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 PBEPBEultrafine/aug-cc-pVDZ
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 767 762 120.28 6.65 0.36 0.53
2 A1 288 286 11.86 1.03 0.28 0.44
3 B2 775 770 169.19 8.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 915.1 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 909.5 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 PBEPBEultrafine/aug-cc-pVDZ
ABC
0.90215 0.27087 0.20832

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.606
F2 0.000 1.280 -0.471
F3 0.000 -1.280 -0.471

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.67261.6726
F21.67262.5596
F31.67262.5596

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 99.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.851      
2 F -0.425      
3 F -0.425      


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 1.559 1.559
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.374 0.000 0.000
y 0.000 -25.582 0.000
z 0.000 0.000 -23.416
Traceless
 xyz
x 4.125 0.000 0.000
y 0.000 -3.687 0.000
z 0.000 0.000 -0.438
Polar
3z2-r2-0.877
x2-y25.208
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.214 0.000 0.000
y 0.000 4.834 0.000
z 0.000 0.000 4.458


<r2> (average value of r2) Å2
<r2> 53.058
(<r2>)1/2 7.284