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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-489.024858
Energy at 298.15K 
HF Energy-489.024858
Nuclear repulsion energy98.864232
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/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 787 787 117.19 4.94 0.61 0.76
2 A1 311 311 13.74 0.97 0.19 0.32
3 B2 804 804 163.35 7.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 950.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 950.9 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 PBEPBEultrafine/6-311+G(3df,2p)
ABC
0.97821 0.27985 0.21760

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.582
F2 0.000 1.259 -0.452
F3 0.000 -1.259 -0.452

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.62941.6294
F21.62942.5182
F31.62942.5182

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 101.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.647      
2 F -0.323      
3 F -0.323      


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 1.181 1.181
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.299 0.000 0.000
y 0.000 -25.070 0.000
z 0.000 0.000 -23.473
Traceless
 xyz
x 3.973 0.000 0.000
y 0.000 -3.184 0.000
z 0.000 0.000 -0.789
Polar
3z2-r2-1.577
x2-y24.771
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.359 0.000 0.000
y 0.000 4.654 0.000
z 0.000 0.000 4.284


<r2> (average value of r2) Å2
<r2> 51.291
(<r2>)1/2 7.162