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

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-487.991490
Energy at 298.15K 
HF Energy-487.991490
Nuclear repulsion energy102.046093
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 HF/6-311+G(3df,2p)
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 901 818 170.15 3.24 0.73 0.84
2 A1 373 339 25.14 0.82 0.12 0.21
3 B2 909 825 201.19 4.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1090.9 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 991.2 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 HF/6-311+G(3df,2p)
ABC
1.01274 0.30254 0.23295

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.572
F2 0.000 1.211 -0.445
F3 0.000 -1.211 -0.445

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.58101.5810
F21.58102.4219
F31.58102.4219

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 99.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.865      
2 F -0.433      
3 F -0.433      


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 1.058 1.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.463 0.000 0.000
y 0.000 -25.004 0.000
z 0.000 0.000 -24.263
Traceless
 xyz
x 5.170 0.000 0.000
y 0.000 -3.141 0.000
z 0.000 0.000 -2.029
Polar
3z2-r2-4.058
x2-y25.541
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.319 0.000 0.000
y 0.000 3.991 0.000
z 0.000 0.000 3.572


<r2> (average value of r2) Å2
<r2> 48.841
(<r2>)1/2 6.989