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

using model chemistry: wB97X-D/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/daug-cc-pVTZ
 hartrees
Energy at 0K-489.302095
Energy at 298.15K 
HF Energy-489.302095
Nuclear repulsion energy100.128661
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 wB97X-D/daug-cc-pVTZ
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 847 847 139.56 4.36 0.58 0.74
2 A1 336 336 18.08 0.75 0.12 0.21
3 B2 858 858 183.02 5.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1020.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1020.5 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 wB97X-D/daug-cc-pVTZ
ABC
0.98037 0.29046 0.22407

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.581
F2 0.000 1.236 -0.452
F3 0.000 -1.236 -0.452

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.61081.6108
F21.61082.4718
F31.61082.4718

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 100.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.115      
2 F -0.558      
3 F -0.558      


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 1.172 1.172
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.829 0.000 0.000
y 0.000 -24.921 0.000
z 0.000 0.000 -23.620
Traceless
 xyz
x 4.441 0.000 0.000
y 0.000 -3.196 0.000
z 0.000 0.000 -1.245
Polar
3z2-r2-2.490
x2-y25.092
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.440 0.000 0.000
y 0.000 4.492 0.000
z 0.000 0.000 4.117


<r2> (average value of r2) Å2
<r2> 50.132
(<r2>)1/2 7.080