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

using model chemistry: PBE1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/STO-3G
 hartrees
Energy at 0K-482.651620
Energy at 298.15K 
HF Energy-482.651620
Nuclear repulsion energy99.409036
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 PBE1PBE/STO-3G
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 931 821 24.96 6.84 0.11 0.20
2 A1 392 346 8.63 1.05 0.74 0.85
3 B2 906 800 58.41 3.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1114.6 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 983.2 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 PBE1PBE/STO-3G
ABC
0.82374 0.31365 0.22716

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.634
F2 0.000 1.189 -0.493
F3 0.000 -1.189 -0.493

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.63851.6385
F21.63852.3786
F31.63852.3786

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 93.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.476      
2 F -0.238      
3 F -0.238      


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 0.542 0.542
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.212 0.000 0.000
y 0.000 -20.276 0.000
z 0.000 0.000 -20.061
Traceless
 xyz
x 3.957 0.000 0.000
y 0.000 -2.139 0.000
z 0.000 0.000 -1.817
Polar
3z2-r2-3.634
x2-y24.064
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.351 0.000 0.000
y 0.000 2.094 0.000
z 0.000 0.000 1.425


<r2> (average value of r2) Å2
<r2> 47.236
(<r2>)1/2 6.873