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

using model chemistry: PBEPBEultrafine/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/cc-pVDZ
 hartrees
Energy at 0K-488.925560
Energy at 298.15K 
HF Energy-488.925560
Nuclear repulsion energy96.607857
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/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 804 799 88.59 5.61 0.40 0.57
2 A1 299 298 13.12 0.72 0.54 0.70
3 B2 829 824 109.96 6.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 966.1 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 960.5 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/cc-pVDZ
ABC
0.91733 0.26968 0.20841

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.601
F2 0.000 1.283 -0.467
F3 0.000 -1.283 -0.467

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.66901.6690
F21.66902.5653
F31.66902.5653

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 100.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.549      
2 F -0.275      
3 F -0.275      


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 1.256 1.256
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.792 0.000 0.000
y 0.000 -24.614 0.000
z 0.000 0.000 -22.740
Traceless
 xyz
x 3.885 0.000 0.000
y 0.000 -3.348 0.000
z 0.000 0.000 -0.537
Polar
3z2-r2-1.074
x2-y24.822
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.425 0.000 0.000
y 0.000 3.888 0.000
z 0.000 0.000 3.308


<r2> (average value of r2) Å2
<r2> 52.573
(<r2>)1/2 7.251