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

using model chemistry: B2PLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-488.971512
Energy at 298.15K 
HF Energy-488.832791
Nuclear repulsion energy99.830213
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 B2PLYP/6-31G*
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 876 831 109.37 4.03 0.58 0.74
2 A1 332 315 18.47 0.80 0.36 0.53
3 B2 908 862 135.11 5.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1057.8 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 1004.1 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 B2PLYP/6-31G*
ABC
0.98951 0.28649 0.22217

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.578
F2 0.000 1.244 -0.450
F3 0.000 -1.244 -0.450

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.61431.6143
F21.61432.4889
F31.61432.4889

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 100.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.775      
2 F -0.388      
3 F -0.388      


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 1.017 1.017
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.377 0.000 0.000
y 0.000 -24.616 0.000
z 0.000 0.000 -23.144
Traceless
 xyz
x 4.503 0.000 0.000
y 0.000 -3.355 0.000
z 0.000 0.000 -1.148
Polar
3z2-r2-2.295
x2-y25.239
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.515 0.000 0.000
y 0.000 3.874 0.000
z 0.000 0.000 3.091


<r2> (average value of r2) Å2
<r2> 50.182
(<r2>)1/2 7.084